4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide

C11H13ClN2O5S — CID 115902930

IUPAC4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1(CO)CC1
InChIInChI=1S/C11H13ClN2O5S/c1-7-4-8(12)9(14(16)17)5-10(7)20(18,19)13-11(6-15)2-3-11/h4-5,13,15H,2-3,6H2,1H3
InChIKeyAORMNWFFWUFPDT-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.36
Rot. Bonds5

About 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 115902930) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID115902930
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1(CO)CC1
InChIInChI=1S/C11H13ClN2O5S/c1-7-4-8(12)9(14(16)17)5-10(7)20(18,19)13-11(6-15)2-3-11/h4-5,13,15H,2-3,6H2,1H3
InChIKeyAORMNWFFWUFPDT-UHFFFAOYSA-N
XLogP1.36
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.36
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-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303
N-[1-(hydroxymethyl)cyclopropyl]-2,4-dimethylbenzenesulfonamide
CID 113351337
N-[1-(hydroxymethyl)cyclopropyl]-2,5-dimethylbenzenesulfonamide
CID 115902945
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide (CID 115902930) is 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1(CO)CC1.
What is the InChIKey of 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is AORMNWFFWUFPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-7-4-8(12)9(14(16)17)5-10(7)20(18,19)13-11(6-15)2-3-11/h4-5,13,15H,2-3,6H2,1H3.
What are the key properties of 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 320.75 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115902930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).