1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea

C19H32N4O3S — CID 55743624

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
SMILESCC1CC(C)CN(CCCNC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C19H32N4O3S/c1-14-10-15(2)13-23(12-14)9-5-8-21-19(24)22-16(3)17-6-4-7-18(11-17)27(20,25)26/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H2,20,25,26)(H2,21,22,24)
InChIKeyJLYZZWANOXJJPI-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea

1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea (PubChem CID 55743624) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
PubChem CID55743624
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
SMILESCC1CC(C)CN(CCCNC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C19H32N4O3S/c1-14-10-15(2)13-23(12-14)9-5-8-21-19(24)22-16(3)17-6-4-7-18(11-17)27(20,25)26/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H2,20,25,26)(H2,21,22,24)
InChIKeyJLYZZWANOXJJPI-UHFFFAOYSA-N
XLogP2.06
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 55820095
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111432382
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 47048402
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
CID 98953347
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
CID 94050726
4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
CID 122000391
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973220
2,2-dimethyl-N-[1-(3-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 103839225
1-[(2S)-4-(4-bromophenyl)butan-2-yl]-3-[(1R)-1-(3-sulfamoylphenyl)ethyl]urea
CID 52510601
1,1-diethyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 112729478
N-[1-(3-sulfamoylphenyl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79593537
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 78860474

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea (CID 55743624) is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea is CC1CC(C)CN(CCCNC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea?
The InChIKey is JLYZZWANOXJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-14-10-15(2)13-23(12-14)9-5-8-21-19(24)22-16(3)17-6-4-7-18(11-17)27(20,25)26/h4,6-7,11,14-16H,5,8-10,12-13H2,1-3H3,(H2,20,25,26)(H2,21,22,24).
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea?
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea has a molecular weight of 396.56 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 55743624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).