N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide

C22H24Cl2F3N3O3S — CID 142344801

IUPACN-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1CN
InChIInChI=1S/C22H24Cl2F3N3O3S/c1-14-8-9-29(12-15(14)11-28)21(31)13-30(34(32,33)18-5-3-17(23)4-6-18)20-10-16(22(25,26)27)2-7-19(20)24/h2-7,10,14-15H,8-9,11-13,28H2,1H3
InChIKeyVKYPZXVYYWDESW-UHFFFAOYSA-N
MW538.42 g/mol
LogP4.65
Rot. Bonds6

About N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 142344801) has the molecular formula C22H24Cl2F3N3O3S and a molecular weight of 538.42 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID142344801
Molecular FormulaC22H24Cl2F3N3O3S
Molecular Weight538.42 g/mol
Exact Mass537.09
IUPAC NameN-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1CN
InChIInChI=1S/C22H24Cl2F3N3O3S/c1-14-8-9-29(12-15(14)11-28)21(31)13-30(34(32,33)18-5-3-17(23)4-6-18)20-10-16(22(25,26)27)2-7-19(20)24/h2-7,10,14-15H,8-9,11-13,28H2,1H3
InChIKeyVKYPZXVYYWDESW-UHFFFAOYSA-N
XLogP4.65
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 142345107
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1160808
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
CID 142344926
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
CID 162607984
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 162607973
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 142344688
2-[2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetic acid
CID 50893609
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
CID 142344669
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 1311493

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 142344801) is N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide is CC1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1CN.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is VKYPZXVYYWDESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O3S/c1-14-8-9-29(12-15(14)11-28)21(31)13-30(34(32,33)18-5-3-17(23)4-6-18)20-10-16(22(25,26)27)2-7-19(20)24/h2-7,10,14-15H,8-9,11-13,28H2,1H3.
What are the key properties of N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 538.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142344801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).