4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide

C12H15ClN2O4S — CID 81042814

IUPAC4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H15ClN2O4S/c1-7-4-8(13)9(15(16)17)5-10(7)20(18,19)14-11-6-12(11,2)3/h4-5,11,14H,6H2,1-3H3
InChIKeyZJTQNAQQYGFJDO-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.63
Rot. Bonds4

About 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 81042814) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID81042814
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C
InChIInChI=1S/C12H15ClN2O4S/c1-7-4-8(13)9(15(16)17)5-10(7)20(18,19)14-11-6-12(11,2)3/h4-5,11,14H,6H2,1-3H3
InChIKeyZJTQNAQQYGFJDO-UHFFFAOYSA-N
XLogP2.63
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.63
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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Related Compounds

4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696881
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-amino-N-(2,2-dimethylcyclopropyl)-2-nitrobenzenesulfonamide
CID 62156942
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide (CID 81042814) is 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CC1(C)C.
What is the InChIKey of 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZJTQNAQQYGFJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-7-4-8(13)9(15(16)17)5-10(7)20(18,19)14-11-6-12(11,2)3/h4-5,11,14H,6H2,1-3H3.
What are the key properties of 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 81042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).