5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

C25H31ClN4O7S2 — CID 72792675

IUPAC5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H31ClN4O7S2/c1-2-17-19(30-12-13-37-15-23(30)32)4-3-5-21(17)39(35,36)28-18(25(34)29-10-8-16(31)9-11-29)14-27-24(33)20-6-7-22(26)38-20/h3-7,16,18,28,31H,2,8-15H2,1H3,(H,27,33)/t18-/m0/s1
InChIKeyIYGMCUZMVSMAMD-SFHVURJKSA-N
MW599.13 g/mol
LogP1.39
Rot. Bonds9

About 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 72792675) has the molecular formula C25H31ClN4O7S2 and a molecular weight of 599.13 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID72792675
Molecular FormulaC25H31ClN4O7S2
Molecular Weight599.13 g/mol
Exact Mass598.13
IUPAC Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H31ClN4O7S2/c1-2-17-19(30-12-13-37-15-23(30)32)4-3-5-21(17)39(35,36)28-18(25(34)29-10-8-16(31)9-11-29)14-27-24(33)20-6-7-22(26)38-20/h3-7,16,18,28,31H,2,8-15H2,1H3,(H,27,33)/t18-/m0/s1
InChIKeyIYGMCUZMVSMAMD-SFHVURJKSA-N
XLogP1.39
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.13
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (CID 72792675) is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is IYGMCUZMVSMAMD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClN4O7S2/c1-2-17-19(30-12-13-37-15-23(30)32)4-3-5-21(17)39(35,36)28-18(25(34)29-10-8-16(31)9-11-29)14-27-24(33)20-6-7-22(26)38-20/h3-7,16,18,28,31H,2,8-15H2,1H3,(H,27,33)/t18-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 599.13 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 72792675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).