(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one

C32H45N3O7S — CID 170655661

IUPAC(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N3C(=O)OCCCOc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C32H45N3O7S/c1-23-19-30(34(43(37,38)33(2)3)21-24-9-13-27(39-4)14-10-24)31-22-42-28-15-11-25(12-16-28)26-7-5-8-29(20-26)40-17-6-18-41-32(36)35(23)31/h5,7-10,13-14,20,23,25,28,30-31H,6,11-12,15-19,21-22H2,1-4H3/t23-,25?,28?,30+,31+/m1/s1
InChIKeyRUGSQTXQPXYJFA-HXAKGJTISA-N
MW615.79 g/mol
LogP4.80
Rot. Bonds6

About (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one

(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one (PubChem CID 170655661) has the molecular formula C32H45N3O7S and a molecular weight of 615.79 g/mol. Its IUPAC name is (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one.

Molecular Properties

Compound Name(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
PubChem CID170655661
Molecular FormulaC32H45N3O7S
Molecular Weight615.79 g/mol
Exact Mass615.30
IUPAC Name(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N3C(=O)OCCCOc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C32H45N3O7S/c1-23-19-30(34(43(37,38)33(2)3)21-24-9-13-27(39-4)14-10-24)31-22-42-28-15-11-25(12-16-28)26-7-5-8-29(20-26)40-17-6-18-41-32(36)35(23)31/h5,7-10,13-14,20,23,25,28,30-31H,6,11-12,15-19,21-22H2,1-4H3/t23-,25?,28?,30+,31+/m1/s1
InChIKeyRUGSQTXQPXYJFA-HXAKGJTISA-N
XLogP4.80
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one with MolForge

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Related Compounds

15-(Dimethylsulfamoylamino)-13-methyl-11-oxo-7,10,18-trioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-triene
CID 167080970
US11098029, Example 37
CID 154622473
WO2022109117, Example 42
CID 165112053
WO2022109117, Example 47
CID 165112057
WO2022109117, Example 48
CID 165112058
US11098029, Example 35
CID 154622574
WO2022109117, Example 10
CID 165112030
WO2022109117, Example 13
CID 165112033
WO2022109117, Example 49
CID 165112059
WO2022109117, Example 14
CID 165112034
WO2022109117, Example 15
CID 165112035
US11098029, Example 34
CID 154622570

Frequently Asked Questions

What is the IUPAC name of (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one?
The IUPAC name of (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one (CID 170655661) is (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one.
What is the SMILES notation for (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one?
The canonical SMILES for (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one is COc1ccc(CN([C@H]2C[C@@H](C)N3C(=O)OCCCOc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one?
The InChIKey is RUGSQTXQPXYJFA-HXAKGJTISA-N. The full InChI is InChI=1S/C32H45N3O7S/c1-23-19-30(34(43(37,38)33(2)3)21-24-9-13-27(39-4)14-10-24)31-22-42-28-15-11-25(12-16-28)26-7-5-8-29(20-26)40-17-6-18-41-32(36)35(23)31/h5,7-10,13-14,20,23,25,28,30-31H,6,11-12,15-19,21-22H2,1-4H3/t23-,25?,28?,30+,31+/m1/s1.
What are the key properties of (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one?
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one has a molecular weight of 615.79 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one is sourced from PubChem (CID 170655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).