(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H21F6N3O3S2 — CID 135283950

IUPAC(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C24H21F6N3O3S2/c25-16-2-1-13(9-17(16)26)20-10-14(24(28,29)30)3-6-33(20)19-4-7-36-21-12-22(18(27)11-15(19)21)38(34,35)32-23-31-5-8-37-23/h1-2,5,8-9,11-12,14,19-20H,3-4,6-7,10H2,(H,31,32)/t14-,19+,20-/m1/s1
InChIKeyCTECJQNAEMBIOQ-VOBQZIQPSA-N
MW577.57 g/mol
LogP6.20
Rot. Bonds5

About (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135283950) has the molecular formula C24H21F6N3O3S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135283950
Molecular FormulaC24H21F6N3O3S2
Molecular Weight577.57 g/mol
Exact Mass577.09
IUPAC Name(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C24H21F6N3O3S2/c25-16-2-1-13(9-17(16)26)20-10-14(24(28,29)30)3-6-33(20)19-4-7-36-21-12-22(18(27)11-15(19)21)38(34,35)32-23-31-5-8-37-23/h1-2,5,8-9,11-12,14,19-20H,3-4,6-7,10H2,(H,31,32)/t14-,19+,20-/m1/s1
InChIKeyCTECJQNAEMBIOQ-VOBQZIQPSA-N
XLogP6.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135283950) is (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1ccc(F)c(F)c1)CCO2.
What is the InChIKey of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is CTECJQNAEMBIOQ-VOBQZIQPSA-N. The full InChI is InChI=1S/C24H21F6N3O3S2/c25-16-2-1-13(9-17(16)26)20-10-14(24(28,29)30)3-6-33(20)19-4-7-36-21-12-22(18(27)11-15(19)21)38(34,35)32-23-31-5-8-37-23/h1-2,5,8-9,11-12,14,19-20H,3-4,6-7,10H2,(H,31,32)/t14-,19+,20-/m1/s1.
What are the key properties of (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 577.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135283950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).