4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide

C18H26ClN3O4S — CID 8733033

IUPAC4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H26ClN3O4S/c1-3-9-20-17(23)13(2)21-18(24)14-7-8-15(19)16(12-14)27(25,26)22-10-5-4-6-11-22/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,24)/t13-/m1/s1
InChIKeyUBVBFKKONWXBFX-CYBMUJFWSA-N
MW415.94 g/mol
LogP2.16
Rot. Bonds7

About 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 8733033) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID8733033
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H26ClN3O4S/c1-3-9-20-17(23)13(2)21-18(24)14-7-8-15(19)16(12-14)27(25,26)22-10-5-4-6-11-22/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,24)/t13-/m1/s1
InChIKeyUBVBFKKONWXBFX-CYBMUJFWSA-N
XLogP2.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-morpholin-4-ylsulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7581832
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150
4-methyl-3-morpholin-4-ylsulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733202
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
CID 8919180
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide (CID 8733033) is 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide is CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is UBVBFKKONWXBFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-3-9-20-17(23)13(2)21-18(24)14-7-8-15(19)16(12-14)27(25,26)22-10-5-4-6-11-22/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,24)/t13-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 415.94 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).