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

C26H26ClN3O7S — CID 130238082

IUPAC5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OCC23CC3)c(OC)c1
InChIInChI=1S/C26H26ClN3O7S/c1-34-19-6-4-16(22(12-19)36-3)14-30-25(31)20-11-18(13-28-24(20)37-15-26(30)8-9-26)29-38(32,33)23-10-17(27)5-7-21(23)35-2/h4-7,10-13,29H,8-9,14-15H2,1-3H3
InChIKeyZWYXKNSQBSXFBZ-UHFFFAOYSA-N
MW560.03 g/mol
LogP4.13
Rot. Bonds8

About 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

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 (PubChem CID 130238082) has the molecular formula C26H26ClN3O7S and a molecular weight of 560.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
PubChem CID130238082
Molecular FormulaC26H26ClN3O7S
Molecular Weight560.03 g/mol
Exact Mass559.12
IUPAC Name5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OCC23CC3)c(OC)c1
InChIInChI=1S/C26H26ClN3O7S/c1-34-19-6-4-16(22(12-19)36-3)14-30-25(31)20-11-18(13-28-24(20)37-15-26(30)8-9-26)29-38(32,33)23-10-17(27)5-7-21(23)35-2/h4-7,10-13,29H,8-9,14-15H2,1-3H3
InChIKeyZWYXKNSQBSXFBZ-UHFFFAOYSA-N
XLogP4.13
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843
5-chloro-2-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 3476038
5-chloro-N-(5-chloro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 839351
(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
5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298753
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-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]benzenesulfonamide
CID 110402489
5-chloro-2-methoxy-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 110727388
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(Cl)ccc4OC)cnc3OCC23CC3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is ZWYXKNSQBSXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O7S/c1-34-19-6-4-16(22(12-19)36-3)14-30-25(31)20-11-18(13-28-24(20)37-15-26(30)8-9-26)29-38(32,33)23-10-17(27)5-7-21(23)35-2/h4-7,10-13,29H,8-9,14-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 560.03 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130238082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).