N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide

C22H21ClN2O6S — CID 93207474

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N([C@@H](C)c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C22H21ClN2O6S/c1-15(16-5-4-6-17(23)13-16)24(19-9-12-21(30-2)22(14-19)31-3)32(28,29)20-10-7-18(8-11-20)25(26)27/h4-15H,1-3H3/t15-/m0/s1
InChIKeyREHHZWMTFVKVOO-HNNXBMFYSA-N
MW476.94 g/mol
LogP5.22
Rot. Bonds8

About N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide (PubChem CID 93207474) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
PubChem CID93207474
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N([C@@H](C)c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C22H21ClN2O6S/c1-15(16-5-4-6-17(23)13-16)24(19-9-12-21(30-2)22(14-19)31-3)32(28,29)20-10-7-18(8-11-20)25(26)27/h4-15H,1-3H3/t15-/m0/s1
InChIKeyREHHZWMTFVKVOO-HNNXBMFYSA-N
XLogP5.22
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.22
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

N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 93207373
N-(3,4-dimethoxyphenyl)-4-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207440
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
N-(3,4-dimethoxyphenyl)-4-methoxy-N-[1-(3-methylphenyl)ethyl]benzenesulfonamide
CID 46022645
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 93207470
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-3-methoxybenzenesulfonamide
CID 93207637
N-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 46022076
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207489
N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
CID 42841873
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207234

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide (CID 93207474) is N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide is COc1ccc(N([C@@H](C)c2cccc(Cl)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is REHHZWMTFVKVOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-15(16-5-4-6-17(23)13-16)24(19-9-12-21(30-2)22(14-19)31-3)32(28,29)20-10-7-18(8-11-20)25(26)27/h4-15H,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 476.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 93207474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).