N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide

C13H13BrClNO3S2 — CID 37498744

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C13H13BrClNO3S2/c1-16(8-9-3-6-13(14)20-9)21(17,18)10-4-5-12(19-2)11(15)7-10/h3-7H,8H2,1-2H3
InChIKeyQCKOBKLYKBQZRJ-UHFFFAOYSA-N
MW410.74 g/mol
LogP3.99
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide

N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 37498744) has the molecular formula C13H13BrClNO3S2 and a molecular weight of 410.74 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide
PubChem CID37498744
Molecular FormulaC13H13BrClNO3S2
Molecular Weight410.74 g/mol
Exact Mass408.92
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C13H13BrClNO3S2/c1-16(8-9-3-6-13(14)20-9)21(17,18)10-4-5-12(19-2)11(15)7-10/h3-7H,8H2,1-2H3
InChIKeyQCKOBKLYKBQZRJ-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide (CID 37498744) is N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)s2)cc1Cl.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is QCKOBKLYKBQZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3S2/c1-16(8-9-3-6-13(14)20-9)21(17,18)10-4-5-12(19-2)11(15)7-10/h3-7H,8H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 410.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 37498744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).