N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide

C11H12BrNO2S — CID 155560227

IUPACN-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(Cc1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO2S/c1-3-8-13(16(2,14)15)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
InChIKeyQAAZGFMDVMTHNY-UHFFFAOYSA-N
MW302.19 g/mol
LogP1.84
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide

N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide (PubChem CID 155560227) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
PubChem CID155560227
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC NameN-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(Cc1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO2S/c1-3-8-13(16(2,14)15)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
InChIKeyQAAZGFMDVMTHNY-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide (CID 155560227) is N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide is C#CCN(Cc1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide?
The InChIKey is QAAZGFMDVMTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-3-8-13(16(2,14)15)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide?
N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide has a molecular weight of 302.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 155560227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).