(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C31H31N3O3S2 — CID 98193798

IUPAC(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H31N3O3S2/c35-31(28-22-26-14-7-8-15-27(26)23-34(28)39(36,37)29-16-9-21-38-29)33-19-17-32(18-20-33)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,28,30H,17-20,22-23H2/t28-/m0/s1
InChIKeyYKANLYZSLOPUHA-NDEPHWFRSA-N
MW557.74 g/mol
LogP4.80
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 98193798) has the molecular formula C31H31N3O3S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID98193798
Molecular FormulaC31H31N3O3S2
Molecular Weight557.74 g/mol
Exact Mass557.18
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H31N3O3S2/c35-31(28-22-26-14-7-8-15-27(26)23-34(28)39(36,37)29-16-9-21-38-29)33-19-17-32(18-20-33)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,28,30H,17-20,22-23H2/t28-/m0/s1
InChIKeyYKANLYZSLOPUHA-NDEPHWFRSA-N
XLogP4.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 124721195
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 55937757
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23931129
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941308

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 98193798) is (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is YKANLYZSLOPUHA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N3O3S2/c35-31(28-22-26-14-7-8-15-27(26)23-34(28)39(36,37)29-16-9-21-38-29)33-19-17-32(18-20-33)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,28,30H,17-20,22-23H2/t28-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 557.74 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 98193798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).