N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide

C14H13BrClNO3S2 — CID 55780788

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H13BrClNO3S2/c1-17(7-10-5-9(15)8-21-10)14(18)12-6-11(22(2,19)20)3-4-13(12)16/h3-6,8H,7H2,1-2H3
InChIKeyLKSFIHPYFVUOKQ-UHFFFAOYSA-N
MW422.75 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide (PubChem CID 55780788) has the molecular formula C14H13BrClNO3S2 and a molecular weight of 422.75 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
PubChem CID55780788
Molecular FormulaC14H13BrClNO3S2
Molecular Weight422.75 g/mol
Exact Mass420.92
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H13BrClNO3S2/c1-17(7-10-5-9(15)8-21-10)14(18)12-6-11(22(2,19)20)3-4-13(12)16/h3-6,8H,7H2,1-2H3
InChIKeyLKSFIHPYFVUOKQ-UHFFFAOYSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 55360576
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
CID 61109086
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 47222468
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
CID 107987924
2-chloro-N-methyl-5-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 78820035
N-[(5-bromothiophen-2-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 27839407
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64950094

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide (CID 55780788) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide?
The InChIKey is LKSFIHPYFVUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S2/c1-17(7-10-5-9(15)8-21-10)14(18)12-6-11(22(2,19)20)3-4-13(12)16/h3-6,8H,7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide has a molecular weight of 422.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 55780788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).