4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide

C11H13ClN2O5S — CID 115454532

IUPAC4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2(CO)CC2)ccc1Cl
InChIInChI=1S/C11H13ClN2O5S/c12-9-2-1-8(5-10(9)14(16)17)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyHNZYSHJSMVUJNY-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.30
Rot. Bonds6

About 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide

4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 115454532) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
PubChem CID115454532
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2(CO)CC2)ccc1Cl
InChIInChI=1S/C11H13ClN2O5S/c12-9-2-1-8(5-10(9)14(16)17)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyHNZYSHJSMVUJNY-UHFFFAOYSA-N
XLogP1.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
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-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115456637
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110416948
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
2-[1-[[(3,4-dichlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164750

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide (CID 115454532) is 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC2(CO)CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is HNZYSHJSMVUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c12-9-2-1-8(5-10(9)14(16)17)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2.
What are the key properties of 4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 320.75 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-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115454532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).