1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

C22H28BrN3O3S — CID 42928340

IUPAC1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O3S/c1-2-21(18-8-10-19(23)11-9-18)25-22(27)24-16-17-6-12-20(13-7-17)30(28,29)26-14-4-3-5-15-26/h6-13,21H,2-5,14-16H2,1H3,(H2,24,25,27)
InChIKeyQTGVOAGOIWNKEU-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.57
Rot. Bonds7

About 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 42928340) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID42928340
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H28BrN3O3S/c1-2-21(18-8-10-19(23)11-9-18)25-22(27)24-16-17-6-12-20(13-7-17)30(28,29)26-14-4-3-5-15-26/h6-13,21H,2-5,14-16H2,1H3,(H2,24,25,27)
InChIKeyQTGVOAGOIWNKEU-UHFFFAOYSA-N
XLogP4.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 55931237
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
N-[1-(4-bromophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 46418291
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 112828630
1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25487466
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 55911700
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 42928340) is 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is CCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is QTGVOAGOIWNKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3S/c1-2-21(18-8-10-19(23)11-9-18)25-22(27)24-16-17-6-12-20(13-7-17)30(28,29)26-14-4-3-5-15-26/h6-13,21H,2-5,14-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 494.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).