N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H21ClN2O3S2 — CID 112761371

IUPACN-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O3S2/c1-15(16-8-10-19(23)11-9-16)24-22(26)20-13-17-5-2-3-6-18(17)14-25(20)30(27,28)21-7-4-12-29-21/h2-12,15,20H,13-14H2,1H3,(H,24,26)
InChIKeyQFMJTTDNBBAPMB-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.39
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 112761371) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID112761371
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O3S2/c1-15(16-8-10-19(23)11-9-16)24-22(26)20-13-17-5-2-3-6-18(17)14-25(20)30(27,28)21-7-4-12-29-21/h2-12,15,20H,13-14H2,1H3,(H,24,26)
InChIKeyQFMJTTDNBBAPMB-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55940174
(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 98193798
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941308
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 112761371) is N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QFMJTTDNBBAPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-15(16-8-10-19(23)11-9-16)24-22(26)20-13-17-5-2-3-6-18(17)14-25(20)30(27,28)21-7-4-12-29-21/h2-12,15,20H,13-14H2,1H3,(H,24,26).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 112761371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).