N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide

C35H39N3O5S — CID 143523272

IUPACN-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)CC1=C3C=CCC1
InChIInChI=1S/C35H39N3O5S/c39-34(36-44(41,42)28-12-5-2-6-13-28)26-15-16-30-31(22-26)38-23-27(35(40)37-17-19-43-20-18-37)21-25-11-7-8-14-29(25)33(38)32(30)24-9-3-1-4-10-24/h2,5-6,8,12-16,22,24,27H,1,3-4,7,9-11,17-21,23H2,(H,36,39)
InChIKeyKXQYQQXMBWSUMQ-UHFFFAOYSA-N
MW613.78 g/mol
LogP5.79
Rot. Bonds5

About N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide

N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143523272) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID143523272
Molecular FormulaC35H39N3O5S
Molecular Weight613.78 g/mol
Exact Mass613.26
IUPAC NameN-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)CC1=C3C=CCC1
InChIInChI=1S/C35H39N3O5S/c39-34(36-44(41,42)28-12-5-2-6-13-28)26-15-16-30-31(22-26)38-23-27(35(40)37-17-19-43-20-18-37)21-25-11-7-8-14-29(25)33(38)32(30)24-9-3-1-4-10-24/h2,5-6,8,12-16,22,24,27H,1,3-4,7,9-11,17-21,23H2,(H,36,39)
InChIKeyKXQYQQXMBWSUMQ-UHFFFAOYSA-N
XLogP5.79
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 58677004
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 24739578
23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid
CID 143574813
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-10-(morpholin-4-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;(2R,6S)-2,6-dimethylmorpholine;methane
CID 157449294
19-cyclohexyl-4'-(morpholin-4-ylmethyl)spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),5,13(18),14,16-hexaene-10,2'-oxolane]-15-carboxylic acid
CID 70876865
tert-butyl N-(diethylsulfamoyl)carbamate;bis(13-cyclohexyl-N-(diethylsulfamoyl)-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide);13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;[ethyl(sulfamoyl)amino]ethane
CID 158907309
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide
CID 10075164
13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206738
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16666660
3-cyclohexyl-N-cyclopropylsulfonyl-1-methyl-2-(2-morpholin-4-ylpyrimidin-5-yl)indole-6-carboxamide
CID 155548729

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143523272) is N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)CC1=C3C=CCC1.
What is the InChIKey of N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is KXQYQQXMBWSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c39-34(36-44(41,42)28-12-5-2-6-13-28)26-15-16-30-31(22-26)38-23-27(35(40)37-17-19-43-20-18-37)21-25-11-7-8-14-29(25)33(38)32(30)24-9-3-1-4-10-24/h2,5-6,8,12-16,22,24,27H,1,3-4,7,9-11,17-21,23H2,(H,36,39).
What are the key properties of N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide?
N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 613.78 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-13-cyclohexyl-6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143523272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).