4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid

C20H17ClN4O4S — CID 68515268

IUPAC4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C20H17ClN4O4S/c21-16-8-7-14(10-17(16)24-19-15(20(26)27)11-22-12-23-19)30(28,29)25-9-3-5-13-4-1-2-6-18(13)25/h1-2,4,6-8,10-12H,3,5,9H2,(H,26,27)(H,22,23,24)
InChIKeyAWCSBLQBPYAIGS-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.71
Rot. Bonds5

About 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid

4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 68515268) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID68515268
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C20H17ClN4O4S/c21-16-8-7-14(10-17(16)24-19-15(20(26)27)11-22-12-23-19)30(28,29)25-9-3-5-13-4-1-2-6-18(13)25/h1-2,4,6-8,10-12H,3,5,9H2,(H,26,27)(H,22,23,24)
InChIKeyAWCSBLQBPYAIGS-UHFFFAOYSA-N
XLogP3.71
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]propane-1,2-diol
CID 168596404
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-methyl-2-nitrobenzamide
CID 23120438
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 18106238
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 59310085
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid (CID 68515268) is 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is AWCSBLQBPYAIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c21-16-8-7-14(10-17(16)24-19-15(20(26)27)11-22-12-23-19)30(28,29)25-9-3-5-13-4-1-2-6-18(13)25/h1-2,4,6-8,10-12H,3,5,9H2,(H,26,27)(H,22,23,24).
What are the key properties of 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid?
4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 444.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 68515268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).