4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide

C14H15Br2NO2S2 — CID 60652378

IUPAC4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H15Br2NO2S2/c1-3-17(9-11-4-7-14(16)20-11)21(18,19)12-5-6-13(15)10(2)8-12/h4-8H,3,9H2,1-2H3
InChIKeyFDAAUTSDBSCBOK-UHFFFAOYSA-N
MW453.22 g/mol
LogP4.79
Rot. Bonds5

About 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide

4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide (PubChem CID 60652378) has the molecular formula C14H15Br2NO2S2 and a molecular weight of 453.22 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide
PubChem CID60652378
Molecular FormulaC14H15Br2NO2S2
Molecular Weight453.22 g/mol
Exact Mass450.89
IUPAC Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H15Br2NO2S2/c1-3-17(9-11-4-7-14(16)20-11)21(18,19)12-5-6-13(15)10(2)8-12/h4-8H,3,9H2,1-2H3
InChIKeyFDAAUTSDBSCBOK-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
N-[(5-bromothiophen-2-yl)methyl]-4-methoxy-N,3,5-trimethylbenzenesulfonamide
CID 112823029
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 9301903
2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 63402277
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 9301949
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
4-bromo-N-ethyl-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63420834
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 9301957
2-[(4-bromo-3-methylphenyl)sulfonyl-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 2572082
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide
CID 37498744

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide (CID 60652378) is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide is CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide?
The InChIKey is FDAAUTSDBSCBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2S2/c1-3-17(9-11-4-7-14(16)20-11)21(18,19)12-5-6-13(15)10(2)8-12/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide?
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide has a molecular weight of 453.22 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide is sourced from PubChem (CID 60652378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).