N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide

C43H36ClN3O5S2 — CID 59665005

IUPACN-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(=O)NS(=O)(=O)c5ccccc5)cc3n2CCO4)c1
InChIInChI=1S/C43H36ClN3O5S2/c1-51-29-16-17-31(26-12-14-28(44)15-13-26)34(24-29)36-20-18-32-35(45-36)21-19-33-40-39(27-8-4-2-5-9-27)42-37(47(40)22-23-52-41(32)33)25-38(53-42)43(48)46-54(49,50)30-10-6-3-7-11-30/h3,6-7,10-21,24-25,27H,2,4-5,8-9,22-23H2,1H3,(H,46,48)
InChIKeyGSTOHYAXIWZRIF-UHFFFAOYSA-N
MW774.36 g/mol
LogP10.47
Rot. Bonds7

About N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide

N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide (PubChem CID 59665005) has the molecular formula C43H36ClN3O5S2 and a molecular weight of 774.36 g/mol. Its IUPAC name is N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
PubChem CID59665005
Molecular FormulaC43H36ClN3O5S2
Molecular Weight774.36 g/mol
Exact Mass773.18
IUPAC NameN-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(=O)NS(=O)(=O)c5ccccc5)cc3n2CCO4)c1
InChIInChI=1S/C43H36ClN3O5S2/c1-51-29-16-17-31(26-12-14-28(44)15-13-26)34(24-29)36-20-18-32-35(45-36)21-19-33-40-39(27-8-4-2-5-9-27)42-37(47(40)22-23-52-41(32)33)25-38(53-42)43(48)46-54(49,50)30-10-6-3-7-11-30/h3,6-7,10-21,24-25,27H,2,4-5,8-9,22-23H2,1H3,(H,46,48)
InChIKeyGSTOHYAXIWZRIF-UHFFFAOYSA-N
XLogP10.47
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.36
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide with MolForge

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Related Compounds

methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59665006
5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031909
3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
CID 143615783
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957
17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
CID 25268840
4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11477599
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031357
3-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
CID 25270219
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide (CID 59665005) is N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide is COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3sc(C(=O)NS(=O)(=O)c5ccccc5)cc3n2CCO4)c1.
What is the InChIKey of N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide?
The InChIKey is GSTOHYAXIWZRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36ClN3O5S2/c1-51-29-16-17-31(26-12-14-28(44)15-13-26)34(24-29)36-20-18-32-35(45-36)21-19-33-40-39(27-8-4-2-5-9-27)42-37(47(40)22-23-52-41(32)33)25-38(53-42)43(48)46-54(49,50)30-10-6-3-7-11-30/h3,6-7,10-21,24-25,27H,2,4-5,8-9,22-23H2,1H3,(H,46,48).
What are the key properties of N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide?
N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide has a molecular weight of 774.36 g/mol, XLogP of 10.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide is sourced from PubChem (CID 59665005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).