1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C23H27N5O3S — CID 11465185

IUPAC1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C23H27N5O3S/c1-18-17-22(20-9-5-6-10-21(20)25-18)26-23(29)24-11-12-27-13-15-28(16-14-27)32(30,31)19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H2,24,25,26,29)
InChIKeyCQRCCGLLPRTFAK-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.67
Rot. Bonds6

About 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 11465185) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID11465185
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C23H27N5O3S/c1-18-17-22(20-9-5-6-10-21(20)25-18)26-23(29)24-11-12-27-13-15-28(16-14-27)32(30,31)19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H2,24,25,26,29)
InChIKeyCQRCCGLLPRTFAK-UHFFFAOYSA-N
XLogP2.67
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11261503
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
CID 11431799
1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11407286
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11272188
N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11166837
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
CID 11442740
1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10217759
1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 10174859
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 11317629

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 11465185) is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1.
What is the InChIKey of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is CQRCCGLLPRTFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-18-17-22(20-9-5-6-10-21(20)25-18)26-23(29)24-11-12-27-13-15-28(16-14-27)32(30,31)19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 453.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 11465185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).