1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea

C18H29N3O3S — CID 86851357

IUPAC1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(CNC(=O)NCCCS(=O)(=O)c1ccccc1)CN1CCCC1
InChIInChI=1S/C18H29N3O3S/c1-16(15-21-11-5-6-12-21)14-20-18(22)19-10-7-13-25(23,24)17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3,(H2,19,20,22)
InChIKeyMWFAYJJMIQFNOI-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.88
Rot. Bonds9

About 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea

1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea (PubChem CID 86851357) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
PubChem CID86851357
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(CNC(=O)NCCCS(=O)(=O)c1ccccc1)CN1CCCC1
InChIInChI=1S/C18H29N3O3S/c1-16(15-21-11-5-6-12-21)14-20-18(22)19-10-7-13-25(23,24)17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3,(H2,19,20,22)
InChIKeyMWFAYJJMIQFNOI-UHFFFAOYSA-N
XLogP1.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)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-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 95156784
3-methyl-2-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]butanoic acid
CID 65226844
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
2-hydroxy-2-methyl-3-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 66175959
1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 60592691
1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
CID 60592524
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-N,2-diphenylacetamide
CID 87036337
1-(2-cyclopentylethyl)-3-(2-methyl-3-piperidin-1-ylpropyl)urea
CID 55933177
1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
CID 111110756
2-methyl-N-(3-phenylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 55025768
2-methoxy-3-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 106110143
1-[2-(1-phenylethylamino)ethyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143176399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea (CID 86851357) is 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea is CC(CNC(=O)NCCCS(=O)(=O)c1ccccc1)CN1CCCC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is MWFAYJJMIQFNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-16(15-21-11-5-6-12-21)14-20-18(22)19-10-7-13-25(23,24)17-8-3-2-4-9-17/h2-4,8-9,16H,5-7,10-15H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 367.52 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 86851357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).