(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide

C26H25Cl3N2O5S — CID 54357035

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)[C@@H]1O
InChIInChI=1S/C26H25Cl3N2O5S/c1-26(2)24(32)23(31-37(34,35)20-11-9-18(27)21(28)22(20)29)17-14-16(8-10-19(17)36-26)25(33)30-13-12-15-6-4-3-5-7-15/h3-11,14,23-24,31-32H,12-13H2,1-2H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyUJUNNXNOVSPULC-RPWUZVMVSA-N
MW583.92 g/mol
LogP5.17
Rot. Bonds7

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

(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide (PubChem CID 54357035) has the molecular formula C26H25Cl3N2O5S and a molecular weight of 583.92 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
PubChem CID54357035
Molecular FormulaC26H25Cl3N2O5S
Molecular Weight583.92 g/mol
Exact Mass582.05
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)[C@@H]1O
InChIInChI=1S/C26H25Cl3N2O5S/c1-26(2)24(32)23(31-37(34,35)20-11-9-18(27)21(28)22(20)29)17-14-16(8-10-19(17)36-26)25(33)30-13-12-15-6-4-3-5-7-15/h3-11,14,23-24,31-32H,12-13H2,1-2H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyUJUNNXNOVSPULC-RPWUZVMVSA-N
XLogP5.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.92
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 59033825
(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
(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
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54527994
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556784
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
4-(ethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 51160983
(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide
CID 54043533
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2,3,6-trichloro-N-(2-phenylethyl)benzamide
CID 19171105
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide (CID 54357035) is (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The InChIKey is UJUNNXNOVSPULC-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25Cl3N2O5S/c1-26(2)24(32)23(31-37(34,35)20-11-9-18(27)21(28)22(20)29)17-14-16(8-10-19(17)36-26)25(33)30-13-12-15-6-4-3-5-7-15/h3-11,14,23-24,31-32H,12-13H2,1-2H3,(H,30,33)/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide has a molecular weight of 583.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54357035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).