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

C21H26ClFN4O3S — CID 146146967

IUPAC1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-15(16-7-8-19(22)20(23)13-16)24-21(28)25-17-5-3-6-18(14-17)31(29,30)27-10-4-9-26(2)11-12-27/h3,5-8,13-15H,4,9-12H2,1-2H3,(H2,24,25,28)
InChIKeyVKOVYQXEJLITNP-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.69
Rot. Bonds5

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

1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (PubChem CID 146146967) has the molecular formula C21H26ClFN4O3S and a molecular weight of 468.98 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
PubChem CID146146967
Molecular FormulaC21H26ClFN4O3S
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-15(16-7-8-19(22)20(23)13-16)24-21(28)25-17-5-3-6-18(14-17)31(29,30)27-10-4-9-26(2)11-12-27/h3,5-8,13-15H,4,9-12H2,1-2H3,(H2,24,25,28)
InChIKeyVKOVYQXEJLITNP-UHFFFAOYSA-N
XLogP3.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146129121
1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146123845
1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146097564
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 51944299
1-[3-(4-fluorophenyl)cyclopentyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146146920
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969383
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 60540977

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (CID 146146967) is 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is CC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The InChIKey is VKOVYQXEJLITNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3S/c1-15(16-7-8-19(22)20(23)13-16)24-21(28)25-17-5-3-6-18(14-17)31(29,30)27-10-4-9-26(2)11-12-27/h3,5-8,13-15H,4,9-12H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea has a molecular weight of 468.98 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is sourced from PubChem (CID 146146967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).