1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea

C22H17ClN4O3S — CID 71530749

IUPAC1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c23-15-6-11-19-20(12-13-24-21(19)14-15)25-17-7-9-18(10-8-17)31(29,30)27-22(28)26-16-4-2-1-3-5-16/h1-14H,(H,24,25)(H2,26,27,28)
InChIKeyJCJZQILAOZSKRJ-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.14
Rot. Bonds5

About 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea

1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea (PubChem CID 71530749) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea
PubChem CID71530749
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C22H17ClN4O3S/c23-15-6-11-19-20(12-13-24-21(19)14-15)25-17-7-9-18(10-8-17)31(29,30)27-22(28)26-16-4-2-1-3-5-16/h1-14H,(H,24,25)(H2,26,27,28)
InChIKeyJCJZQILAOZSKRJ-UHFFFAOYSA-N
XLogP5.14
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfamoyl]phenyl]urea
CID 73349407
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 21314856
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
3-[(7-chloroquinolin-4-yl)amino]naphthalene-2-carboxylate
CID 3638554
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
2-amino-3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]propanoic acid
CID 67359465
4-[(6-chloroquinolin-4-yl)amino]-N-prop-2-enylbenzenesulfonamide
CID 17016636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea (CID 71530749) is 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea is O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea?
The InChIKey is JCJZQILAOZSKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c23-15-6-11-19-20(12-13-24-21(19)14-15)25-17-7-9-18(10-8-17)31(29,30)27-22(28)26-16-4-2-1-3-5-16/h1-14H,(H,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea?
1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea has a molecular weight of 452.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-chloroquinolin-4-yl)amino]phenyl]sulfonyl-3-phenylurea is sourced from PubChem (CID 71530749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).