2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide

C12H15ClN2O4S — CID 63866427

IUPAC2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-8-5-9(8)7-14(2)20(18,19)12-6-10(15(16)17)3-4-11(12)13/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyBFCXNPPVISMLNI-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.52
Rot. Bonds5

About 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide

2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 63866427) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
PubChem CID63866427
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-8-5-9(8)7-14(2)20(18,19)12-6-10(15(16)17)3-4-11(12)13/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyBFCXNPPVISMLNI-UHFFFAOYSA-N
XLogP2.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.52
H-Bond Donors ≤ 50
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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Related Compounds

2-hydrazinyl-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
CID 63858622
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
N-(cyclopropylmethyl)-2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 60985425

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide (CID 63866427) is 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide is CC1CC1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is BFCXNPPVISMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-8-5-9(8)7-14(2)20(18,19)12-6-10(15(16)17)3-4-11(12)13/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide?
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 63866427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).