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

C17H17BrN2O2S3 — CID 50839059

IUPACN-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
SMILESCC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)n1
InChIInChI=1S/C17H17BrN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-3-5-14(18)6-4-12/h3-7,9-11,19H,8H2,1-2H3
InChIKeyAJBIWAQLVJGFBK-UHFFFAOYSA-N
MW457.44 g/mol
LogP5.24
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 50839059) has the molecular formula C17H17BrN2O2S3 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
PubChem CID50839059
Molecular FormulaC17H17BrN2O2S3
Molecular Weight457.44 g/mol
Exact Mass455.96
IUPAC NameN-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
SMILESCC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)n1
InChIInChI=1S/C17H17BrN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-3-5-14(18)6-4-12/h3-7,9-11,19H,8H2,1-2H3
InChIKeyAJBIWAQLVJGFBK-UHFFFAOYSA-N
XLogP5.24
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 55.24
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]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide (CID 50839059) is N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide is CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is AJBIWAQLVJGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S3/c1-11(2)15-10-24-17(20-15)13-7-16(23-9-13)25(21,22)19-8-12-3-5-14(18)6-4-12/h3-7,9-11,19H,8H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide?
N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 457.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 50839059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).