3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide

C16H19N3O5S — CID 133495857

IUPAC3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
SMILESCC(O)(CCNc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c1-16(20,12-5-3-2-4-6-12)7-8-18-13-9-14(19(21)22)11-15(10-13)25(17,23)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,17,23,24)
InChIKeyRXXAPNQMVYIDGT-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.95
Rot. Bonds7

About 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide

3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide (PubChem CID 133495857) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
PubChem CID133495857
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
SMILESCC(O)(CCNc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c1-16(20,12-5-3-2-4-6-12)7-8-18-13-9-14(19(21)22)11-15(10-13)25(17,23)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,17,23,24)
InChIKeyRXXAPNQMVYIDGT-UHFFFAOYSA-N
XLogP1.95
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.95
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

4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840
3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 133291767
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
(3-benzylsulfonyl-5-nitrophenyl)thiourea
CID 169359199
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
CID 105058448
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374277
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide (CID 133495857) is 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide is CC(O)(CCNc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide?
The InChIKey is RXXAPNQMVYIDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-16(20,12-5-3-2-4-6-12)7-8-18-13-9-14(19(21)22)11-15(10-13)25(17,23)24/h2-6,9-11,18,20H,7-8H2,1H3,(H2,17,23,24).
What are the key properties of 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide?
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133495857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).