5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide

C32H32ClN3O8S — CID 130238154

IUPAC5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OC[C@@H]2COCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H32ClN3O8S/c1-40-26-11-9-22(29(15-26)42-3)17-36-25(19-43-18-21-7-5-4-6-8-21)20-44-31-27(32(36)37)14-24(16-34-31)35-45(38,39)30-13-23(33)10-12-28(30)41-2/h4-16,25,35H,17-20H2,1-3H3/t25-/m0/s1
InChIKeyGVZQOUZHPNONLP-VWLOTQADSA-N
MW654.14 g/mol
LogP5.18
Rot. Bonds12

About 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide

5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide (PubChem CID 130238154) has the molecular formula C32H32ClN3O8S and a molecular weight of 654.14 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide
PubChem CID130238154
Molecular FormulaC32H32ClN3O8S
Molecular Weight654.14 g/mol
Exact Mass653.16
IUPAC Name5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OC[C@@H]2COCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H32ClN3O8S/c1-40-26-11-9-22(29(15-26)42-3)17-36-25(19-43-18-21-7-5-4-6-8-21)20-44-31-27(32(36)37)14-24(16-34-31)35-45(38,39)30-13-23(33)10-12-28(30)41-2/h4-16,25,35H,17-20H2,1-3H3/t25-/m0/s1
InChIKeyGVZQOUZHPNONLP-VWLOTQADSA-N
XLogP5.18
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
CID 130238082
5-chloro-2-methoxy-N-[(7S)-7-methyl-9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl]benzenesulfonamide
CID 146444116
N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
CID 142390213
(3R)-7-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-methyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylic acid
CID 142391141
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
2,5-dimethoxy-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 3770079
5-chloro-N-[(5S,7R)-5-hydroxy-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146444080
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843
5-chloro-2-methoxy-N-[3-(methoxymethyl)phenyl]benzenesulfonamide
CID 100562486
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 14230611
N-(5-chloro-6-quinolin-3-yloxy-3-pyridinyl)-2,5-dimethoxybenzenesulfonamide
CID 71462063
5-chloro-2-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 3476038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide (CID 130238154) is 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OC[C@@H]2COCc2ccccc2)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide?
The InChIKey is GVZQOUZHPNONLP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32ClN3O8S/c1-40-26-11-9-22(29(15-26)42-3)17-36-25(19-43-18-21-7-5-4-6-8-21)20-44-31-27(32(36)37)14-24(16-34-31)35-45(38,39)30-13-23(33)10-12-28(30)41-2/h4-16,25,35H,17-20H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide?
5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide has a molecular weight of 654.14 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 130238154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).