1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide

C11H13BrN2O2S — CID 71916140

IUPAC1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide
SMILESCC(C#N)CNS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-9(6-13)7-14-17(15,16)8-10-2-4-11(12)5-3-10/h2-5,9,14H,7-8H2,1H3
InChIKeyVPXSNTUDBXOCIU-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide

1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide (PubChem CID 71916140) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide
PubChem CID71916140
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide
SMILESCC(C#N)CNS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-9(6-13)7-14-17(15,16)8-10-2-4-11(12)5-3-10/h2-5,9,14H,7-8H2,1H3
InChIKeyVPXSNTUDBXOCIU-UHFFFAOYSA-N
XLogP2.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
CID 120660662
2-[(4-bromophenyl)methylsulfonylamino]-N-(2-methylpropyl)acetamide
CID 21156556
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
1-(4-bromophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93488201
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
2-methyl-3-(methylsulfamoylamino)propanenitrile
CID 114807843
N-(2-chloropropyl)-1-phenylmethanesulfonamide
CID 65033175
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037887
1-(4-fluorophenyl)-N-(2-hydroxypropyl)methanesulfonamide
CID 43502310
3-(2,5-dibromoanilino)-2-methylpropanenitrile
CID 61466960
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 99817476

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide?
The IUPAC name of 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide (CID 71916140) is 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide is CC(C#N)CNS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide?
The InChIKey is VPXSNTUDBXOCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-9(6-13)7-14-17(15,16)8-10-2-4-11(12)5-3-10/h2-5,9,14H,7-8H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide?
1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide is sourced from PubChem (CID 71916140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).