3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide

C25H20N2O4S3 — CID 22640453

IUPAC3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S3/c28-33(29,21-7-2-1-3-8-21)23-15-17-32-25(23)34(30,31)27-20-12-10-19(11-13-20)24-22-9-5-4-6-18(22)14-16-26-24/h1-13,15,17,27H,14,16H2
InChIKeyGZWQOBBHAMSSIF-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.78
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide

3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide (PubChem CID 22640453) has the molecular formula C25H20N2O4S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
PubChem CID22640453
Molecular FormulaC25H20N2O4S3
Molecular Weight508.65 g/mol
Exact Mass508.06
IUPAC Name3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4S3/c28-33(29,21-7-2-1-3-8-21)23-15-17-32-25(23)34(30,31)27-20-12-10-19(11-13-20)24-22-9-5-4-6-18(22)14-16-26-24/h1-13,15,17,27H,14,16H2
InChIKeyGZWQOBBHAMSSIF-UHFFFAOYSA-N
XLogP4.78
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide
CID 22640445
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22640572
6-chloro-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 22640489
4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690195
N-[4-(7-phenoxy-3,4-dihydroisoquinolin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 22640511
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
N-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide (CID 22640453) is 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1sccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide?
The InChIKey is GZWQOBBHAMSSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S3/c28-33(29,21-7-2-1-3-8-21)23-15-17-32-25(23)34(30,31)27-20-12-10-19(11-13-20)24-22-9-5-4-6-18(22)14-16-26-24/h1-13,15,17,27H,14,16H2.
What are the key properties of 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide?
3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide has a molecular weight of 508.65 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 22640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).