N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide

C21H18ClN3O2S2 — CID 11362765

IUPACN-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc2c(c1)CC(NS(=O)(=O)c1cccs1)CN2Cc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O2S2/c22-18-4-1-3-16(10-18)13-25-14-19(24-29(26,27)21-5-2-8-28-21)11-17-9-15(12-23)6-7-20(17)25/h1-10,19,24H,11,13-14H2
InChIKeyYIFACQSJXLBHPR-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.18
Rot. Bonds5

About N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide

N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide (PubChem CID 11362765) has the molecular formula C21H18ClN3O2S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide
PubChem CID11362765
Molecular FormulaC21H18ClN3O2S2
Molecular Weight443.98 g/mol
Exact Mass443.05
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide
SMILESN#Cc1ccc2c(c1)CC(NS(=O)(=O)c1cccs1)CN2Cc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O2S2/c22-18-4-1-3-16(10-18)13-25-14-19(24-29(26,27)21-5-2-8-28-21)11-17-9-15(12-23)6-7-20(17)25/h1-10,19,24H,11,13-14H2
InChIKeyYIFACQSJXLBHPR-UHFFFAOYSA-N
XLogP4.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide (CID 11362765) is N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide is N#Cc1ccc2c(c1)CC(NS(=O)(=O)c1cccs1)CN2Cc1cccc(Cl)c1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide?
The InChIKey is YIFACQSJXLBHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S2/c22-18-4-1-3-16(10-18)13-25-14-19(24-29(26,27)21-5-2-8-28-21)11-17-9-15(12-23)6-7-20(17)25/h1-10,19,24H,11,13-14H2.
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide?
N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide has a molecular weight of 443.98 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11362765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).