3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide

C20H25N3O4S — CID 16962174

IUPAC3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCC2(c3ccccc3)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4S/c1-15(2)22-28(26,27)17-9-10-18(19(13-17)23(24)25)21-14-20(11-6-12-20)16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3
InChIKeyKKTGDPCKEJWRTK-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.82
Rot. Bonds8

About 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide

3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 16962174) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
PubChem CID16962174
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCC2(c3ccccc3)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4S/c1-15(2)22-28(26,27)17-9-10-18(19(13-17)23(24)25)21-14-20(11-6-12-20)16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3
InChIKeyKKTGDPCKEJWRTK-UHFFFAOYSA-N
XLogP3.82
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.82
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-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
CID 9311645
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
CID 133286596
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide (CID 16962174) is 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(NCC2(c3ccccc3)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KKTGDPCKEJWRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15(2)22-28(26,27)17-9-10-18(19(13-17)23(24)25)21-14-20(11-6-12-20)16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3.
What are the key properties of 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide?
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 16962174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).