1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea

C17H20BrN3O3S — CID 39666103

IUPAC1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-12(2)20-17(22)21-15-7-3-13(4-8-15)11-19-25(23,24)16-9-5-14(18)6-10-16/h3-10,12,19H,11H2,1-2H3,(H2,20,21,22)
InChIKeyDNDGQYCBMNRXCD-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 39666103) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID39666103
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-12(2)20-17(22)21-15-7-3-13(4-8-15)11-19-25(23,24)16-9-5-14(18)6-10-16/h3-10,12,19H,11H2,1-2H3,(H2,20,21,22)
InChIKeyDNDGQYCBMNRXCD-UHFFFAOYSA-N
XLogP3.46
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464930
1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 39666239
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(4-bromophenyl)benzamide
CID 29371083
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-butan-2-ylbenzamide
CID 25044694
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
N-[4-[(4-propan-2-yloxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 53281637
1-[4-[[(3,4-dichlorophenyl)methylsulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 56581852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea (CID 39666103) is 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is DNDGQYCBMNRXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-12(2)20-17(22)21-15-7-3-13(4-8-15)11-19-25(23,24)16-9-5-14(18)6-10-16/h3-10,12,19H,11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 426.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 39666103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).