(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide

C26H25ClF2N4O4S2 — CID 70662368

IUPAC(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide
SMILESCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)s1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C26H25ClF2N4O4S2/c1-16-18(19-6-2-3-12-30-19)5-4-7-21(16)39(36,37)32-20(15-23(34)31-24-9-8-22(27)38-24)26(35)33-13-10-17(11-14-33)25(28)29/h2-9,12,20,32H,10-11,13-15H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyBSTBGGWHKDCILF-FQEVSTJZSA-N
MW595.09 g/mol
LogP5.22
Rot. Bonds8

About (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide

(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide (PubChem CID 70662368) has the molecular formula C26H25ClF2N4O4S2 and a molecular weight of 595.09 g/mol. Its IUPAC name is (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide
PubChem CID70662368
Molecular FormulaC26H25ClF2N4O4S2
Molecular Weight595.09 g/mol
Exact Mass594.10
IUPAC Name(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide
SMILESCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)s1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C26H25ClF2N4O4S2/c1-16-18(19-6-2-3-12-30-19)5-4-7-21(16)39(36,37)32-20(15-23(34)31-24-9-8-22(27)38-24)26(35)33-13-10-17(11-14-33)25(28)29/h2-9,12,20,32H,10-11,13-15H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyBSTBGGWHKDCILF-FQEVSTJZSA-N
XLogP5.22
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.09
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide?
The IUPAC name of (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide (CID 70662368) is (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide.
What is the SMILES notation for (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide?
The canonical SMILES for (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide is Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)s1)C(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide?
The InChIKey is BSTBGGWHKDCILF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S2/c1-16-18(19-6-2-3-12-30-19)5-4-7-21(16)39(36,37)32-20(15-23(34)31-24-9-8-22(27)38-24)26(35)33-13-10-17(11-14-33)25(28)29/h2-9,12,20,32H,10-11,13-15H2,1H3,(H,31,34)/t20-/m0/s1.
What are the key properties of (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide?
(3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide has a molecular weight of 595.09 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chlorothiophen-2-yl)-4-[4-(difluoromethylidene)piperidin-1-yl]-3-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-4-oxobutanamide is sourced from PubChem (CID 70662368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).