N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline

C19H20N4O4S — CID 96533856

IUPACN-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O4S/c1-13(15-4-6-16(7-5-15)22-11-10-20-14(22)2)21-18-9-8-17(28(3,26)27)12-19(18)23(24)25/h4-13,21H,1-3H3/t13-/m0/s1
InChIKeyXGWXNVQVSAOZKP-ZDUSSCGKSA-N
MW400.46 g/mol
LogP3.67
Rot. Bonds6

About N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline

N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 96533856) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID96533856
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O4S/c1-13(15-4-6-16(7-5-15)22-11-10-20-14(22)2)21-18-9-8-17(28(3,26)27)12-19(18)23(24)25/h4-13,21H,1-3H3/t13-/m0/s1
InChIKeyXGWXNVQVSAOZKP-ZDUSSCGKSA-N
XLogP3.67
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide
CID 95974455
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
2-methyl-N-[(1R)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-1,3-dioxoisoindole-5-sulfonamide
CID 96534283
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
CID 42948748
N-[4-(2-methylimidazol-1-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 35764194
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline (CID 96533856) is N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline is Cc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is XGWXNVQVSAOZKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13(15-4-6-16(7-5-15)22-11-10-20-14(22)2)21-18-9-8-17(28(3,26)27)12-19(18)23(24)25/h4-13,21H,1-3H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 400.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 96533856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).