2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 104982011

IUPAC2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m0/s1
InChIKeyLHFUXOBKZHGKNK-ZETCQYMHSA-N
MW308.74 g/mol
LogP1.30
Rot. Bonds6

About 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide

2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 104982011) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
PubChem CID104982011
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m0/s1
InChIKeyLHFUXOBKZHGKNK-ZETCQYMHSA-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

2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158
4-bromo-2,5-dichloro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 97310075
2-hydrazinyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 43325303

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide (CID 104982011) is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide?
The InChIKey is LHFUXOBKZHGKNK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-2-7(6-14)12-19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide?
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-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 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 104982011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).