N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C19H21ClN2O3S3 — CID 26007670

IUPACN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21ClN2O3S3/c20-14-3-4-17-15(12-14)16(7-11-26-17)21-19(23)13-5-8-22(9-6-13)28(24,25)18-2-1-10-27-18/h1-4,10,12-13,16H,5-9,11H2,(H,21,23)/t16-/m0/s1
InChIKeyFBAGHPUZCZWMKJ-INIZCTEOSA-N
MW457.04 g/mol
LogP4.16
Rot. Bonds4

About N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 26007670) has the molecular formula C19H21ClN2O3S3 and a molecular weight of 457.04 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID26007670
Molecular FormulaC19H21ClN2O3S3
Molecular Weight457.04 g/mol
Exact Mass456.04
IUPAC NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21ClN2O3S3/c20-14-3-4-17-15(12-14)16(7-11-26-17)21-19(23)13-5-8-22(9-6-13)28(24,25)18-2-1-10-27-18/h1-4,10,12-13,16H,5-9,11H2,(H,21,23)/t16-/m0/s1
InChIKeyFBAGHPUZCZWMKJ-INIZCTEOSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007669
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43709277
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
N-[5-chloro-2-(dimethylamino)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55336383
2,5-dichloro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 108561586
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2078307
1-thiophen-2-ylsulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 9095289
1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 55447683
9-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120984131
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119696448
N-(2,4-dichlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55412213
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 26007670) is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is FBAGHPUZCZWMKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN2O3S3/c20-14-3-4-17-15(12-14)16(7-11-26-17)21-19(23)13-5-8-22(9-6-13)28(24,25)18-2-1-10-27-18/h1-4,10,12-13,16H,5-9,11H2,(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 457.04 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).