N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H22F2N2O4S2 — CID 55344197

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C23H22F2N2O4S2/c1-26(14-16-8-10-19(11-9-16)31-23(24)25)22(28)20-13-17-5-2-3-6-18(17)15-27(20)33(29,30)21-7-4-12-32-21/h2-12,20,23H,13-15H2,1H3
InChIKeyXJINSAVBHHLJPB-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.12
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55344197) has the molecular formula C23H22F2N2O4S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55344197
Molecular FormulaC23H22F2N2O4S2
Molecular Weight492.57 g/mol
Exact Mass492.10
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C23H22F2N2O4S2/c1-26(14-16-8-10-19(11-9-16)31-23(24)25)22(28)20-13-17-5-2-3-6-18(17)15-27(20)33(29,30)21-7-4-12-32-21/h2-12,20,23H,13-15H2,1H3
InChIKeyXJINSAVBHHLJPB-UHFFFAOYSA-N
XLogP4.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941308
N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23931129
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
N-[(4-methoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26891230
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55940174
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013458

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55344197) is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XJINSAVBHHLJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4S2/c1-26(14-16-8-10-19(11-9-16)31-23(24)25)22(28)20-13-17-5-2-3-6-18(17)15-27(20)33(29,30)21-7-4-12-32-21/h2-12,20,23H,13-15H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55344197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).