N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide

C24H29ClF3N2O3S+ — CID 161319302

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide
SMILESC[N+]1(C)CCC(CCC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29ClF3N2O3S/c1-30(2)14-12-18(13-15-30)8-10-20(31)17-29(34(32,33)21-6-4-3-5-7-21)23-16-19(24(26,27)28)9-11-22(23)25/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/q+1
InChIKeyVJXRAJRMWHXBQC-UHFFFAOYSA-N
MW518.02 g/mol
LogP5.39
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide (PubChem CID 161319302) has the molecular formula C24H29ClF3N2O3S+ and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide
PubChem CID161319302
Molecular FormulaC24H29ClF3N2O3S+
Molecular Weight518.02 g/mol
Exact Mass517.15
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide
SMILESC[N+]1(C)CCC(CCC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29ClF3N2O3S/c1-30(2)14-12-18(13-15-30)8-10-20(31)17-29(34(32,33)21-6-4-3-5-7-21)23-16-19(24(26,27)28)9-11-22(23)25/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/q+1
InChIKeyVJXRAJRMWHXBQC-UHFFFAOYSA-N
XLogP5.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 1311493
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 2207937
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049076
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2194413
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 162607973
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 43881491
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43893568
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697515

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide (CID 161319302) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide is C[N+]1(C)CCC(CCC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide?
The InChIKey is VJXRAJRMWHXBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N2O3S/c1-30(2)14-12-18(13-15-30)8-10-20(31)17-29(34(32,33)21-6-4-3-5-7-21)23-16-19(24(26,27)28)9-11-22(23)25/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/q+1.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide has a molecular weight of 518.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 161319302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).