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

C26H33ClN4O7S2 — CID 72792674

IUPAC5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(OC)CC1
InChIInChI=1S/C26H33ClN4O7S2/c1-3-18-20(31-13-14-38-16-24(31)32)5-4-6-22(18)40(35,36)29-19(15-28-25(33)21-7-8-23(27)39-21)26(34)30-11-9-17(37-2)10-12-30/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyCWEMMPPJSUYKOM-IBGZPJMESA-N
MW613.16 g/mol
LogP2.04
Rot. Bonds10

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

5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 72792674) has the molecular formula C26H33ClN4O7S2 and a molecular weight of 613.16 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-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-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID72792674
Molecular FormulaC26H33ClN4O7S2
Molecular Weight613.16 g/mol
Exact Mass612.15
IUPAC Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(OC)CC1
InChIInChI=1S/C26H33ClN4O7S2/c1-3-18-20(31-13-14-38-16-24(31)32)5-4-6-22(18)40(35,36)29-19(15-28-25(33)21-7-8-23(27)39-21)26(34)30-11-9-17(37-2)10-12-30/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyCWEMMPPJSUYKOM-IBGZPJMESA-N
XLogP2.04
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-methoxypiperidin-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-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (CID 72792674) is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-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(OC)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is CWEMMPPJSUYKOM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN4O7S2/c1-3-18-20(31-13-14-38-16-24(31)32)5-4-6-22(18)40(35,36)29-19(15-28-25(33)21-7-8-23(27)39-21)26(34)30-11-9-17(37-2)10-12-30/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 613.16 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 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-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 72792674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).