4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

C13H21N3O5S — CID 42909678

IUPAC4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCC(CO)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-4-10(8-17)14-12-6-5-11(7-13(12)16(18)19)22(20,21)15-9(2)3/h5-7,9-10,14-15,17H,4,8H2,1-3H3
InChIKeyUFIXRJDFWLJOQN-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.46
Rot. Bonds8

About 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 42909678) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID42909678
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCC(CO)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-4-10(8-17)14-12-6-5-11(7-13(12)16(18)19)22(20,21)15-9(2)3/h5-7,9-10,14-15,17H,4,8H2,1-3H3
InChIKeyUFIXRJDFWLJOQN-UHFFFAOYSA-N
XLogP1.46
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.46
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'}

Analyze 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 95781832
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 42909678) is 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is CCC(CO)Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UFIXRJDFWLJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-4-10(8-17)14-12-6-5-11(7-13(12)16(18)19)22(20,21)15-9(2)3/h5-7,9-10,14-15,17H,4,8H2,1-3H3.
What are the key properties of 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 42909678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).