5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide

C23H27FN4O3S2 — CID 53114907

IUPAC5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(C)n2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H27FN4O3S2/c1-15-21(23(29)28-12-6-4-5-7-13-28)32-22(25-15)19-14-20(16(2)27(19)3)33(30,31)26-18-10-8-17(24)9-11-18/h8-11,14,26H,4-7,12-13H2,1-3H3
InChIKeyTURMFHKYNKLLNO-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.72
Rot. Bonds5

About 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide

5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide (PubChem CID 53114907) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide
PubChem CID53114907
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(C)n2C)sc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H27FN4O3S2/c1-15-21(23(29)28-12-6-4-5-7-13-28)32-22(25-15)19-14-20(16(2)27(19)3)33(30,31)26-18-10-8-17(24)9-11-18/h8-11,14,26H,4-7,12-13H2,1-3H3
InChIKeyTURMFHKYNKLLNO-UHFFFAOYSA-N
XLogP4.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-dimethyl-N-(4-methylphenyl)-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114780
N-(4-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114725
N-(4-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114946
N-(2,6-dimethylphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114958
N-(2-chlorophenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114781
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
CID 53114923
N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114727
azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 53114912
1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)pyrrole-3-sulfonamide
CID 53114874
[2-[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 53031474
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 93061503
N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53138656

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The IUPAC name of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide (CID 53114907) is 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(C)n2C)sc1C(=O)N1CCCCCC1.
What is the InChIKey of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The InChIKey is TURMFHKYNKLLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-15-21(23(29)28-12-6-4-5-7-13-28)32-22(25-15)19-14-20(16(2)27(19)3)33(30,31)26-18-10-8-17(24)9-11-18/h8-11,14,26H,4-7,12-13H2,1-3H3.
What are the key properties of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide?
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide has a molecular weight of 490.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 53114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).