2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide

C12H17ClN2O5S — CID 62519819

IUPAC2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-3-12(4-2,8-16)14-21(19,20)11-6-5-9(15(17)18)7-10(11)13/h5-7,14,16H,3-4,8H2,1-2H3
InChIKeySWYVUHYNDNEBMM-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.08
Rot. Bonds7

About 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide

2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide (PubChem CID 62519819) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
PubChem CID62519819
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-3-12(4-2,8-16)14-21(19,20)11-6-5-9(15(17)18)7-10(11)13/h5-7,14,16H,3-4,8H2,1-2H3
InChIKeySWYVUHYNDNEBMM-UHFFFAOYSA-N
XLogP2.08
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.08
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

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide (CID 62519819) is 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide?
The InChIKey is SWYVUHYNDNEBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-12(4-2,8-16)14-21(19,20)11-6-5-9(15(17)18)7-10(11)13/h5-7,14,16H,3-4,8H2,1-2H3.
What are the key properties of 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide?
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).