(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide

C24H23BrCl2N2O5S2 — CID 54464697

IUPAC(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)[C@@H]1O
InChIInChI=1S/C24H23BrCl2N2O5S2/c1-24(2)20(30)18(29-36(32,33)19-17(25)21(26)35-22(19)27)15-12-14(8-9-16(15)34-24)23(31)28-11-10-13-6-4-3-5-7-13/h3-9,12,18,20,29-30H,10-11H2,1-2H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyXEAFYQBESHFOQF-QUCCMNQESA-N
MW634.40 g/mol
LogP5.34
Rot. Bonds7

About (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide

(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (PubChem CID 54464697) has the molecular formula C24H23BrCl2N2O5S2 and a molecular weight of 634.40 g/mol. Its IUPAC name is (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
PubChem CID54464697
Molecular FormulaC24H23BrCl2N2O5S2
Molecular Weight634.40 g/mol
Exact Mass631.96
IUPAC Name(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)[C@@H]1O
InChIInChI=1S/C24H23BrCl2N2O5S2/c1-24(2)20(30)18(29-36(32,33)19-17(25)21(26)35-22(19)27)15-12-14(8-9-16(15)34-24)23(31)28-11-10-13-6-4-3-5-7-13/h3-9,12,18,20,29-30H,10-11H2,1-2H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyXEAFYQBESHFOQF-QUCCMNQESA-N
XLogP5.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.40
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (CID 54464697) is (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The InChIKey is XEAFYQBESHFOQF-QUCCMNQESA-N. The full InChI is InChI=1S/C24H23BrCl2N2O5S2/c1-24(2)20(30)18(29-36(32,33)19-17(25)21(26)35-22(19)27)15-12-14(8-9-16(15)34-24)23(31)28-11-10-13-6-4-3-5-7-13/h3-9,12,18,20,29-30H,10-11H2,1-2H3,(H,28,31)/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide has a molecular weight of 634.40 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54464697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).