(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C15H19NO3S2 — CID 97047071

IUPAC(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CCCC1)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C15H19NO3S2/c17-15(16-21(18,19)12-6-2-3-7-12)14-13-8-4-1-5-11(13)9-10-20-14/h1,4-5,8,12,14H,2-3,6-7,9-10H2,(H,16,17)/t14-/m1/s1
InChIKeyNAKFOHWKHNHINN-CQSZACIVSA-N
MW325.46 g/mol
LogP2.41
Rot. Bonds3

About (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 97047071) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID97047071
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CCCC1)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C15H19NO3S2/c17-15(16-21(18,19)12-6-2-3-7-12)14-13-8-4-1-5-11(13)9-10-20-14/h1,4-5,8,12,14H,2-3,6-7,9-10H2,(H,16,17)/t14-/m1/s1
InChIKeyNAKFOHWKHNHINN-CQSZACIVSA-N
XLogP2.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 99589046
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-cyclopropylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103308291
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169

Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 97047071) is (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NS(=O)(=O)C1CCCC1)[C@@H]1SCCc2ccccc21.
What is the InChIKey of (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is NAKFOHWKHNHINN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-15(16-21(18,19)12-6-2-3-7-12)14-13-8-4-1-5-11(13)9-10-20-14/h1,4-5,8,12,14H,2-3,6-7,9-10H2,(H,16,17)/t14-/m1/s1.
What are the key properties of (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 97047071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).