3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C28H37ClN4O4S — CID 67340343

IUPAC3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESC[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1
InChIInChI=1S/C28H37ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyUCHRSERFFIBGCZ-IBGZPJMESA-N
MW561.15 g/mol
LogP5.08
Rot. Bonds8

About 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67340343) has the molecular formula C28H37ClN4O4S and a molecular weight of 561.15 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67340343
Molecular FormulaC28H37ClN4O4S
Molecular Weight561.15 g/mol
Exact Mass560.22
IUPAC Name3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESC[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1
InChIInChI=1S/C28H37ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyUCHRSERFFIBGCZ-IBGZPJMESA-N
XLogP5.08
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,5-Dichlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382278
6-(4-Chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382280
6-(2-Chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382283
6-(2-Chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382286
6-(4-Chlorophenyl)-8-(2-methylpropyl)-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382297
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-(2-piperidin-1-ylacetyl)sulfonimidoyl]benzoyl]amino]benzamide
CID 25269527
1-[2-[[[4-[[4-Chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-lambda6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 25269873
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[S-methyl-N-[2-(4-methylpiperazin-1-yl)acetyl]sulfonimidoyl]benzoyl]amino]benzamide
CID 25269875
2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
CID 76903281
2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
CID 76903282
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide
CID 166635007
N-(3-chlorophenyl)-4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]benzamide
CID 5072686

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67340343) is 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is C[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is UCHRSERFFIBGCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H37ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 561.15 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67340343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).