dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate

C25H23ClN2O6S — CID 168648120

IUPACdimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)C=CC=C1
InChIInChI=1S/C25H23ClN2O6S/c1-33-24(29)19-10-5-6-14-27(23(19)25(30)34-2)22-16-18(12-13-20(22)26)35(31,32)28-15-7-9-17-8-3-4-11-21(17)28/h3-6,8,10-14,16H,7,9,15H2,1-2H3
InChIKeyKNOOTDIOMMIBSS-UHFFFAOYSA-N
MW514.99 g/mol
LogP3.97
Rot. Bonds5

About dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648120) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648120
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Namedimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)C=CC=C1
InChIInChI=1S/C25H23ClN2O6S/c1-33-24(29)19-10-5-6-14-27(23(19)25(30)34-2)22-16-18(12-13-20(22)26)35(31,32)28-15-7-9-17-8-3-4-11-21(17)28/h3-6,8,10-14,16H,7,9,15H2,1-2H3
InChIKeyKNOOTDIOMMIBSS-UHFFFAOYSA-N
XLogP3.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
CID 168646738
2-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]isoindole-1,3-dione
CID 168517724
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate (CID 168648120) is dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KNOOTDIOMMIBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-33-24(29)19-10-5-6-14-27(23(19)25(30)34-2)22-16-18(12-13-20(22)26)35(31,32)28-15-7-9-17-8-3-4-11-21(17)28/h3-6,8,10-14,16H,7,9,15H2,1-2H3.
What are the key properties of dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 514.99 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).