N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide

C12H18ClN3O4S — CID 603979

IUPACN-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O
InChIInChI=1S/C12H18ClN3O4S/c1-12(2,8-15-21(3,19)20)7-14-11-5-4-9(16(17)18)6-10(11)13/h4-6,14-15H,7-8H2,1-3H3
InChIKeyNGAQVSJGAFWSDS-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.24
Rot. Bonds7

About N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide

N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide (PubChem CID 603979) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
PubChem CID603979
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC NameN-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O
InChIInChI=1S/C12H18ClN3O4S/c1-12(2,8-15-21(3,19)20)7-14-11-5-4-9(16(17)18)6-10(11)13/h4-6,14-15H,7-8H2,1-3H3
InChIKeyNGAQVSJGAFWSDS-UHFFFAOYSA-N
XLogP2.24
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide?
The IUPAC name of N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide (CID 603979) is N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide is CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O.
What is the InChIKey of N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide?
The InChIKey is NGAQVSJGAFWSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-12(2,8-15-21(3,19)20)7-14-11-5-4-9(16(17)18)6-10(11)13/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide?
N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide has a molecular weight of 335.81 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide is sourced from PubChem (CID 603979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).