N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C16H20BrNO2S2 — CID 86691014

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(Br)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20BrNO2S2/c1-13(2)10-18(11-15-8-9-16(17)21-15)22(19,20)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
InChIKeyYWCOXMHURMJINF-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.50
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 86691014) has the molecular formula C16H20BrNO2S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID86691014
Molecular FormulaC16H20BrNO2S2
Molecular Weight402.38 g/mol
Exact Mass401.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(Br)s1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20BrNO2S2/c1-13(2)10-18(11-15-8-9-16(17)21-15)22(19,20)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
InChIKeyYWCOXMHURMJINF-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 86691014) is N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(Br)s1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is YWCOXMHURMJINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S2/c1-13(2)10-18(11-15-8-9-16(17)21-15)22(19,20)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 402.38 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 86691014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).