N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide

C23H21ClN2O2S2 — CID 162521074

IUPACN-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCN(c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1Cl
InChIInChI=1S/C23H21ClN2O2S2/c1-26(19-7-3-2-4-8-19)30(28)22-12-10-18(15-20(22)24)25-23(27)17-9-11-21-16(14-17)6-5-13-29-21/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,25,27)
InChIKeyHSEGDMOMZXTUAD-UHFFFAOYSA-N
MW457.02 g/mol
LogP5.79
Rot. Bonds5

About N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide

N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 162521074) has the molecular formula C23H21ClN2O2S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID162521074
Molecular FormulaC23H21ClN2O2S2
Molecular Weight457.02 g/mol
Exact Mass456.07
IUPAC NameN-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCN(c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1Cl
InChIInChI=1S/C23H21ClN2O2S2/c1-26(19-7-3-2-4-8-19)30(28)22-12-10-18(15-20(22)24)25-23(27)17-9-11-21-16(14-17)6-5-13-29-21/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,25,27)
InChIKeyHSEGDMOMZXTUAD-UHFFFAOYSA-N
XLogP5.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521463
1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521599
2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
CID 162521393
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
3,5-dichloro-N-[4-(N-methylanilino)phenyl]benzamide
CID 22886497
3-chloro-N-(2,3-dihydro-1H-inden-5-yl)-4-iodobenzamide
CID 103220953
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 16603036
N-(3-chloro-4-methylphenyl)-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxamide
CID 109162396
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 46423572
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 162521074) is N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide is CN(c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is HSEGDMOMZXTUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S2/c1-26(19-7-3-2-4-8-19)30(28)22-12-10-18(15-20(22)24)25-23(27)17-9-11-21-16(14-17)6-5-13-29-21/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,25,27).
What are the key properties of N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 457.02 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 162521074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).