1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea

C24H31FN4O3S — CID 146146920

IUPAC1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)NC3CCC(c4ccc(F)cc4)C3)c2)CC1
InChIInChI=1S/C24H31FN4O3S/c1-28-12-3-13-29(15-14-28)33(31,32)23-5-2-4-21(17-23)26-24(30)27-22-11-8-19(16-22)18-6-9-20(25)10-7-18/h2,4-7,9-10,17,19,22H,3,8,11-16H2,1H3,(H2,26,27,30)
InChIKeyZNYUFYHOUBKBCY-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.61
Rot. Bonds5

About 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea

1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (PubChem CID 146146920) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
PubChem CID146146920
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)NC3CCC(c4ccc(F)cc4)C3)c2)CC1
InChIInChI=1S/C24H31FN4O3S/c1-28-12-3-13-29(15-14-28)33(31,32)23-5-2-4-21(17-23)26-24(30)27-22-11-8-19(16-22)18-6-9-20(25)10-7-18/h2,4-7,9-10,17,19,22H,3,8,11-16H2,1H3,(H2,26,27,30)
InChIKeyZNYUFYHOUBKBCY-UHFFFAOYSA-N
XLogP3.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]piperidine-3-carboxamide;dihydrochloride
CID 119876347
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146146967
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55530071
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-3-carboxamide
CID 119864452
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119864405
1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146097564
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 146097566
1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146123845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (CID 146146920) is 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is CN1CCCN(S(=O)(=O)c2cccc(NC(=O)NC3CCC(c4ccc(F)cc4)C3)c2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The InChIKey is ZNYUFYHOUBKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-28-12-3-13-29(15-14-28)33(31,32)23-5-2-4-21(17-23)26-24(30)27-22-11-8-19(16-22)18-6-9-20(25)10-7-18/h2,4-7,9-10,17,19,22H,3,8,11-16H2,1H3,(H2,26,27,30).
What are the key properties of 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea has a molecular weight of 474.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is sourced from PubChem (CID 146146920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).