4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C17H21N3O5S — CID 9282070

IUPAC4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O5S/c1-12(2)19-26(23,24)15-8-9-16(17(10-15)20(21)22)18-11-13-4-6-14(25-3)7-5-13/h4-10,12,18-19H,11H2,1-3H3
InChIKeyVXJYJTLQBCYCSV-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.90
Rot. Bonds8

About 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 9282070) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID9282070
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O5S/c1-12(2)19-26(23,24)15-8-9-16(17(10-15)20(21)22)18-11-13-4-6-14(25-3)7-5-13/h4-10,12,18-19H,11H2,1-3H3
InChIKeyVXJYJTLQBCYCSV-UHFFFAOYSA-N
XLogP2.90
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
CID 9311645
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 9282070) is 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is COc1ccc(CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VXJYJTLQBCYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-12(2)19-26(23,24)15-8-9-16(17(10-15)20(21)22)18-11-13-4-6-14(25-3)7-5-13/h4-10,12,18-19H,11H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9282070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).