N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide

C18H20N2O4S2 — CID 1429255

IUPACN-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O4S2/c21-25(22,19-16-5-6-16)17-7-9-18(10-8-17)26(23,24)20-12-11-14-3-1-2-4-15(14)13-20/h1-4,7-10,16,19H,5-6,11-13H2
InChIKeyJAZCTJSAHFBBGN-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.87
Rot. Bonds5

About N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide

N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide (PubChem CID 1429255) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
PubChem CID1429255
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O4S2/c21-25(22,19-16-5-6-16)17-7-9-18(10-8-17)26(23,24)20-12-11-14-3-1-2-4-15(14)13-20/h1-4,7-10,16,19H,5-6,11-13H2
InChIKeyJAZCTJSAHFBBGN-UHFFFAOYSA-N
XLogP1.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-cyclohexylbenzenesulfonamide
CID 1167072
N-cyclopropyl-4-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961776
4-(4-aminopiperidin-1-yl)sulfonyl-N-cyclopropylbenzenesulfonamide
CID 119959258
N-cyclopropyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzenesulfonamide
CID 7130388
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
4-(4-benzhydrylpiperazin-1-yl)sulfonyl-N-cyclopropylbenzenesulfonamide
CID 25040590
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
N-cyclopropyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonamide
CID 1429249
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
N-(2,3-dihydro-1H-inden-1-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 655689
N-cyclopropyl-4-phenylbenzenesulfonamide
CID 110757630
N-cyclopentyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 6503835

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide (CID 1429255) is N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide is O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide?
The InChIKey is JAZCTJSAHFBBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c21-25(22,19-16-5-6-16)17-7-9-18(10-8-17)26(23,24)20-12-11-14-3-1-2-4-15(14)13-20/h1-4,7-10,16,19H,5-6,11-13H2.
What are the key properties of N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide?
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide has a molecular weight of 392.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 1429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).