5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide

C27H27ClF2N4O4S2 — CID 72792543

IUPAC5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C27H27ClF2N4O4S2/c1-2-19-20(21-7-3-4-11-31-21)6-5-8-23(19)40(37,38)33-22(15-32-26(35)18-14-24(28)39-16-18)27(36)34-12-9-17(10-13-34)25(29)30/h3-8,11,14,16,22,33H,2,9-10,12-13,15H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyXGLKULBJMCIVFX-QFIPXVFZSA-N
MW609.12 g/mol
LogP4.88
Rot. Bonds9

About 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide

5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 72792543) has the molecular formula C27H27ClF2N4O4S2 and a molecular weight of 609.12 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID72792543
Molecular FormulaC27H27ClF2N4O4S2
Molecular Weight609.12 g/mol
Exact Mass608.11
IUPAC Name5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C27H27ClF2N4O4S2/c1-2-19-20(21-7-3-4-11-31-21)6-5-8-23(19)40(37,38)33-22(15-32-26(35)18-14-24(28)39-16-18)27(36)34-12-9-17(10-13-34)25(29)30/h3-8,11,14,16,22,33H,2,9-10,12-13,15H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyXGLKULBJMCIVFX-QFIPXVFZSA-N
XLogP4.88
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.12
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide (CID 72792543) is 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide is CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is XGLKULBJMCIVFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27ClF2N4O4S2/c1-2-19-20(21-7-3-4-11-31-21)6-5-8-23(19)40(37,38)33-22(15-32-26(35)18-14-24(28)39-16-18)27(36)34-12-9-17(10-13-34)25(29)30/h3-8,11,14,16,22,33H,2,9-10,12-13,15H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 609.12 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-ethyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 72792543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).