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

C11H13ClN2O5S — CID 115455394

IUPAC2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(CO)CC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O5S/c12-9-5-8(14(16)17)1-2-10(9)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeySZQIOSKPLUEBRD-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.30
Rot. Bonds6

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

2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 115455394) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
PubChem CID115455394
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(CO)CC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O5S/c12-9-5-8(14(16)17)1-2-10(9)20(18,19)13-6-11(7-15)3-4-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeySZQIOSKPLUEBRD-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

N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
CID 171678631
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide (CID 115455394) is 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2(CO)CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is SZQIOSKPLUEBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c12-9-5-8(14(16)17)1-2-10(9)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 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide?
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-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 2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115455394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).