N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C11H13ClN2O4S — CID 115638692

IUPACN-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESC=C(Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13ClN2O4S/c1-7-4-10(14(15)16)5-11(9(7)3)19(17,18)13-6-8(2)12/h4-5,13H,2,6H2,1,3H3
InChIKeyAFZXTVWNDWFEQR-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.24
Rot. Bonds5

About N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 115638692) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID115638692
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC NameN-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESC=C(Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C11H13ClN2O4S/c1-7-4-10(14(15)16)5-11(9(7)3)19(17,18)13-6-8(2)12/h4-5,13H,2,6H2,1,3H3
InChIKeyAFZXTVWNDWFEQR-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

N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 115638692) is N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is C=C(Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is AFZXTVWNDWFEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-7-4-10(14(15)16)5-11(9(7)3)19(17,18)13-6-8(2)12/h4-5,13H,2,6H2,1,3H3.
What are the key properties of N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(2-chloroprop-2-enyl)-2,3-dimethyl-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 N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115638692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).