4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C21H27N5O4S — CID 40939636

IUPAC4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)C[C@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C21H27N5O4S/c1-13(2)11-19(21-23-16-7-5-6-8-17(16)24-21)22-18-10-9-15(12-20(18)26(27)28)31(29,30)25-14(3)4/h5-10,12-14,19,22,25H,11H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyZFKJZYNJKIYHDQ-IBGZPJMESA-N
MW445.55 g/mol
LogP4.36
Rot. Bonds9

About 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 40939636) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID40939636
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)C[C@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C21H27N5O4S/c1-13(2)11-19(21-23-16-7-5-6-8-17(16)24-21)22-18-10-9-15(12-20(18)26(27)28)31(29,30)25-14(3)4/h5-10,12-14,19,22,25H,11H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyZFKJZYNJKIYHDQ-IBGZPJMESA-N
XLogP4.36
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline
CID 42939443
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
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
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 95781832
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
CID 9311645

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 40939636) is 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)C[C@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZFKJZYNJKIYHDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-13(2)11-19(21-23-16-7-5-6-8-17(16)24-21)22-18-10-9-15(12-20(18)26(27)28)31(29,30)25-14(3)4/h5-10,12-14,19,22,25H,11H2,1-4H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 40939636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).