N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide

C21H26ClN3O3S — CID 52798238

IUPACN-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-29(27,28)24-20-13-17(10-11-19(20)22)21(26)23-14-18-9-5-6-12-25(18)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,24H,5-6,9,12,14-15H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyPBPHAOGFOPLDLC-SFHVURJKSA-N
MW435.98 g/mol
LogP3.50
Rot. Bonds7

About N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide

N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide (PubChem CID 52798238) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide
PubChem CID52798238
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-29(27,28)24-20-13-17(10-11-19(20)22)21(26)23-14-18-9-5-6-12-25(18)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,24H,5-6,9,12,14-15H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyPBPHAOGFOPLDLC-SFHVURJKSA-N
XLogP3.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(methanesulfonamido)-N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52514656
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175
N-[(1-benzylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2-methoxy-4-methylbenzamide
CID 12849710
3-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-4-(methanesulfonamido)benzamide
CID 28577865
5-amino-N-[(1-benzylpiperidin-2-yl)methyl]-2-methylbenzamide
CID 120645194
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8839720
N-[(1-benzylpiperidin-2-yl)methyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119861781
4-chloro-3-(methanesulfonamido)-N-[(2S)-3-methyl-2-phenylbutyl]benzamide
CID 52514330
4-chloro-N-(3,3-dimethylbutyl)-3-(methanesulfonamido)benzamide
CID 49021281
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide (CID 52798238) is N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1cc(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide?
The InChIKey is PBPHAOGFOPLDLC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-29(27,28)24-20-13-17(10-11-19(20)22)21(26)23-14-18-9-5-6-12-25(18)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,24H,5-6,9,12,14-15H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide?
N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide has a molecular weight of 435.98 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-4-chloro-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 52798238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).