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

C28H31ClN4O4S — CID 67340380

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESC[C@H](C(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C28H31ClN4O4S/c1-19(21-7-4-3-5-8-21)27(34)31-17-20-11-13-33(14-12-20)26-25(16-24(18-30-26)38(2,36)37)32-28(35)22-9-6-10-23(29)15-22/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyZMFFLFFMOGJLSY-IBGZPJMESA-N
MW555.10 g/mol
LogP4.53
Rot. Bonds8

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

3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67340380) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID67340380
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESC[C@H](C(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C28H31ClN4O4S/c1-19(21-7-4-3-5-8-21)27(34)31-17-20-11-13-33(14-12-20)26-25(16-24(18-30-26)38(2,36)37)32-28(35)22-9-6-10-23(29)15-22/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyZMFFLFFMOGJLSY-IBGZPJMESA-N
XLogP4.53
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67340380) is 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide is C[C@H](C(=O)NCC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is ZMFFLFFMOGJLSY-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-19(21-7-4-3-5-8-21)27(34)31-17-20-11-13-33(14-12-20)26-25(16-24(18-30-26)38(2,36)37)32-28(35)22-9-6-10-23(29)15-22/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,31,34)(H,32,35)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 555.10 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[[[(2S)-2-phenylpropanoyl]amino]methyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67340380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).