N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide

C11H13ClN2O4S — CID 169221132

IUPACN-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C2CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4S/c1-19(17,18)13-6-8-4-9(7-2-3-7)10(12)5-11(8)14(15)16/h4-5,7,13H,2-3,6H2,1H3
InChIKeyQZTKVCSNEZZMMK-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.17
Rot. Bonds5

About N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide

N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide (PubChem CID 169221132) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide
PubChem CID169221132
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC NameN-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C2CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4S/c1-19(17,18)13-6-8-4-9(7-2-3-7)10(12)5-11(8)14(15)16/h4-5,7,13H,2-3,6H2,1H3
InChIKeyQZTKVCSNEZZMMK-UHFFFAOYSA-N
XLogP2.17
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide (CID 169221132) is N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(C2CC2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide?
The InChIKey is QZTKVCSNEZZMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-19(17,18)13-6-8-4-9(7-2-3-7)10(12)5-11(8)14(15)16/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide?
N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide has a molecular weight of 304.76 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 169221132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).