1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea

C13H21N3O3S — CID 108875324

IUPAC1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-4-5-10-16(2)13(17)14-11-6-8-12(9-7-11)15-20(3,18)19/h6-9,15H,4-5,10H2,1-3H3,(H,14,17)
InChIKeyYDPOTFYXLCVMMQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.32
Rot. Bonds6

About 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea

1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea (PubChem CID 108875324) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
PubChem CID108875324
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-4-5-10-16(2)13(17)14-11-6-8-12(9-7-11)15-20(3,18)19/h6-9,15H,4-5,10H2,1-3H3,(H,14,17)
InChIKeyYDPOTFYXLCVMMQ-UHFFFAOYSA-N
XLogP2.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3-(4-ethylphenyl)-1-methyl-1-propylurea
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea (CID 108875324) is 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea is CCCCN(C)C(=O)Nc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea?
The InChIKey is YDPOTFYXLCVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-5-10-16(2)13(17)14-11-6-8-12(9-7-11)15-20(3,18)19/h6-9,15H,4-5,10H2,1-3H3,(H,14,17).
What are the key properties of 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea?
1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea has a molecular weight of 299.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea is sourced from PubChem (CID 108875324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).