N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide

C16H15BrN2O2S3 — CID 50835795

IUPACN-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1csc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)n1
InChIInChI=1S/C16H15BrN2O2S3/c1-10-9-22-16(19-10)14-7-15(11(2)23-14)24(20,21)18-8-12-3-5-13(17)6-4-12/h3-7,9,18H,8H2,1-2H3
InChIKeyRKUICBIZBBLPFB-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.73
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide

N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide (PubChem CID 50835795) has the molecular formula C16H15BrN2O2S3 and a molecular weight of 443.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
PubChem CID50835795
Molecular FormulaC16H15BrN2O2S3
Molecular Weight443.41 g/mol
Exact Mass441.95
IUPAC NameN-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1csc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)n1
InChIInChI=1S/C16H15BrN2O2S3/c1-10-9-22-16(19-10)14-7-15(11(2)23-14)24(20,21)18-8-12-3-5-13(17)6-4-12/h3-7,9,18H,8H2,1-2H3
InChIKeyRKUICBIZBBLPFB-UHFFFAOYSA-N
XLogP4.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide (CID 50835795) is N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide is Cc1csc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The InChIKey is RKUICBIZBBLPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S3/c1-10-9-22-16(19-10)14-7-15(11(2)23-14)24(20,21)18-8-12-3-5-13(17)6-4-12/h3-7,9,18H,8H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide has a molecular weight of 443.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 50835795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).