4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide

C18H20BrNO3S — CID 3092802

IUPAC4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO3S/c1-3-20(4-2)18(21)15-7-5-14(6-8-15)13-24(22,23)17-11-9-16(19)10-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyQCYZDPWPSZEKCZ-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.90
Rot. Bonds6

About 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide

4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide (PubChem CID 3092802) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide
PubChem CID3092802
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO3S/c1-3-20(4-2)18(21)15-7-5-14(6-8-15)13-24(22,23)17-11-9-16(19)10-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyQCYZDPWPSZEKCZ-UHFFFAOYSA-N
XLogP3.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide (CID 3092802) is 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide?
The InChIKey is QCYZDPWPSZEKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-3-20(4-2)18(21)15-7-5-14(6-8-15)13-24(22,23)17-11-9-16(19)10-12-17/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide?
4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide has a molecular weight of 410.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 3092802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).