4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 113498887

IUPAC4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)8-3-4-9(11)10(5-8)13(15)16/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1
InChIKeySGPHGAXEKOXTED-SSDOTTSWSA-N
MW308.74 g/mol
LogP1.30
Rot. Bonds6

About 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 113498887) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID113498887
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)8-3-4-9(11)10(5-8)13(15)16/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1
InChIKeySGPHGAXEKOXTED-SSDOTTSWSA-N
XLogP1.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.30
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-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide (CID 113498887) is 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is SGPHGAXEKOXTED-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)8-3-4-9(11)10(5-8)13(15)16/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 113498887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).