1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea

C22H29ClN4O3S — CID 146123845

IUPAC1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCCC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H29ClN4O3S/c1-3-21(17-7-4-8-18(23)15-17)25-22(28)24-19-9-5-10-20(16-19)31(29,30)27-12-6-11-26(2)13-14-27/h4-5,7-10,15-16,21H,3,6,11-14H2,1-2H3,(H2,24,25,28)
InChIKeyAPQGVCBLDAFGKH-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.94
Rot. Bonds6

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

1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (PubChem CID 146123845) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
PubChem CID146123845
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
SMILESCCC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H29ClN4O3S/c1-3-21(17-7-4-8-18(23)15-17)25-22(28)24-19-9-5-10-20(16-19)31(29,30)27-12-6-11-26(2)13-14-27/h4-5,7-10,15-16,21H,3,6,11-14H2,1-2H3,(H2,24,25,28)
InChIKeyAPQGVCBLDAFGKH-UHFFFAOYSA-N
XLogP3.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[2-(2-chlorophenoxy)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146097564
1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146129121
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
2-(diethylamino)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540390
N-[1-(3-chlorophenyl)propyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55632155
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
2-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 119864454
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea (CID 146123845) is 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is CCC(NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
The InChIKey is APQGVCBLDAFGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-3-21(17-7-4-8-18(23)15-17)25-22(28)24-19-9-5-10-20(16-19)31(29,30)27-12-6-11-26(2)13-14-27/h4-5,7-10,15-16,21H,3,6,11-14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea?
1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea has a molecular weight of 465.02 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea is sourced from PubChem (CID 146123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).