4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C18H23N3O4S — CID 42927795

IUPAC4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccccc1C(C)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-12(2)20-26(24,25)15-9-10-17(18(11-15)21(22)23)19-14(4)16-8-6-5-7-13(16)3/h5-12,14,19-20H,1-4H3
InChIKeyJHDPNJMNOXXCKT-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.76
Rot. Bonds7

About 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 42927795) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID42927795
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccccc1C(C)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-12(2)20-26(24,25)15-9-10-17(18(11-15)21(22)23)19-14(4)16-8-6-5-7-13(16)3/h5-12,14,19-20H,1-4H3
InChIKeyJHDPNJMNOXXCKT-UHFFFAOYSA-N
XLogP3.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 40939636
4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 95781832

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 42927795) is 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is Cc1ccccc1C(C)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is JHDPNJMNOXXCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12(2)20-26(24,25)15-9-10-17(18(11-15)21(22)23)19-14(4)16-8-6-5-7-13(16)3/h5-12,14,19-20H,1-4H3.
What are the key properties of 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 42927795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).