1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea

C21H26ClN3O3S — CID 50822700

IUPAC1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-16-7-8-18(15-20(16)22)24-21(26)23-12-9-17-10-13-25(14-11-17)29(27,28)19-5-3-2-4-6-19/h2-8,15,17H,9-14H2,1H3,(H2,23,24,26)
InChIKeyINAYMKBTGNNJTM-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 50822700) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID50822700
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O3S/c1-16-7-8-18(15-20(16)22)24-21(26)23-12-9-17-10-13-25(14-11-17)29(27,28)19-5-3-2-4-6-19/h2-8,15,17H,9-14H2,1H3,(H2,23,24,26)
InChIKeyINAYMKBTGNNJTM-UHFFFAOYSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)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-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 50822763
1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
CID 114794048
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
CID 55739951
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148
N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2672974
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 110355965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea (CID 50822700) is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is INAYMKBTGNNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-7-8-18(15-20(16)22)24-21(26)23-12-9-17-10-13-25(14-11-17)29(27,28)19-5-3-2-4-6-19/h2-8,15,17H,9-14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea?
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 435.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 50822700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).