4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

C24H22ClN3O6S — CID 25376534

IUPAC4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-16-13-17-5-3-4-6-22(17)27(16)24(29)15-26(18-7-9-19(34-2)10-8-18)35(32,33)20-11-12-21(25)23(14-20)28(30)31/h3-12,14,16H,13,15H2,1-2H3/t16-/m0/s1
InChIKeyINMDMIGLMBBMKR-INIZCTEOSA-N
MW515.98 g/mol
LogP4.43
Rot. Bonds7

About 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (PubChem CID 25376534) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
PubChem CID25376534
Molecular FormulaC24H22ClN3O6S
Molecular Weight515.98 g/mol
Exact Mass515.09
IUPAC Name4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H22ClN3O6S/c1-16-13-17-5-3-4-6-22(17)27(16)24(29)15-26(18-7-9-19(34-2)10-8-18)35(32,33)20-11-12-21(25)23(14-20)28(30)31/h3-12,14,16H,13,15H2,1-2H3/t16-/m0/s1
InChIKeyINMDMIGLMBBMKR-INIZCTEOSA-N
XLogP4.43
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 51671961
4-methoxy-3-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 43900251
N-(4-iodophenyl)-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 124560578
N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 51344860
3-chloro-N-ethyl-4-methoxy-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125049653
N-(4-methoxyphenyl)-N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]methanesulfonamide
CID 100548871
N-(3-chloro-4-methylphenyl)-2-methoxy-5-methyl-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100797059
2-methoxy-5-methyl-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 100795964
4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 5049913
N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51344859
3-chloro-N-cyclohexyl-4-methoxy-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133178440
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 24605335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (CID 25376534) is 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?
The InChIKey is INMDMIGLMBBMKR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClN3O6S/c1-16-13-17-5-3-4-6-22(17)27(16)24(29)15-26(18-7-9-19(34-2)10-8-18)35(32,33)20-11-12-21(25)23(14-20)28(30)31/h3-12,14,16H,13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?
4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide has a molecular weight of 515.98 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25376534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).