4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide

C12H17ClN2O5S — CID 115754467

IUPAC4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H17ClN2O5S/c1-3-4-9(16)7-14-21(19,20)12-6-11(15(17)18)10(13)5-8(12)2/h5-6,9,14,16H,3-4,7H2,1-2H3
InChIKeyBRYFEAGSDJGPOV-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.00
Rot. Bonds7

About 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 115754467) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID115754467
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H17ClN2O5S/c1-3-4-9(16)7-14-21(19,20)12-6-11(15(17)18)10(13)5-8(12)2/h5-6,9,14,16H,3-4,7H2,1-2H3
InChIKeyBRYFEAGSDJGPOV-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide (CID 115754467) is 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide is CCCC(O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BRYFEAGSDJGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-4-9(16)7-14-21(19,20)12-6-11(15(17)18)10(13)5-8(12)2/h5-6,9,14,16H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115754467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).