4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide

C11H13ClN2O4S — CID 80709341

IUPAC4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C11H13ClN2O4S/c1-7-4-9(12)10(14(15)16)5-11(7)19(17,18)13-6-8-2-3-8/h4-5,8,13H,2-3,6H2,1H3
InChIKeySZZZZEFHOLIVEF-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.24
Rot. Bonds5

About 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 80709341) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID80709341
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Name4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C11H13ClN2O4S/c1-7-4-9(12)10(14(15)16)5-11(7)19(17,18)13-6-8-2-3-8/h4-5,8,13H,2-3,6H2,1H3
InChIKeySZZZZEFHOLIVEF-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide (CID 80709341) is 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NCC1CC1.
What is the InChIKey of 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SZZZZEFHOLIVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-7-4-9(12)10(14(15)16)5-11(7)19(17,18)13-6-8-2-3-8/h4-5,8,13H,2-3,6H2,1H3.
What are the key properties of 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 304.76 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 80709341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).