4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

C20H25BrFN3O3S — CID 20945656

IUPAC4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C
InChIInChI=1S/C20H25BrFN3O3S/c1-13-18(20(26)25-10-6-4-5-7-11-25)19(14(2)24(13)3)29(27,28)23-17-9-8-15(21)12-16(17)22/h8-9,12,23H,4-7,10-11H2,1-3H3
InChIKeyVCTVKADCHXHYOM-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.36
Rot. Bonds4

About 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide

4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (PubChem CID 20945656) has the molecular formula C20H25BrFN3O3S and a molecular weight of 486.41 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
PubChem CID20945656
Molecular FormulaC20H25BrFN3O3S
Molecular Weight486.41 g/mol
Exact Mass485.08
IUPAC Name4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C
InChIInChI=1S/C20H25BrFN3O3S/c1-13-18(20(26)25-10-6-4-5-7-11-25)19(14(2)24(13)3)29(27,28)23-17-9-8-15(21)12-16(17)22/h8-9,12,23H,4-7,10-11H2,1-3H3
InChIKeyVCTVKADCHXHYOM-UHFFFAOYSA-N
XLogP4.36
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945274
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 20945277
N-(5-chloro-2-methoxyphenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945354
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
CID 20945679
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 20945506
N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945470
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide (CID 20945656) is 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
The InChIKey is VCTVKADCHXHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O3S/c1-13-18(20(26)25-10-6-4-5-7-11-25)19(14(2)24(13)3)29(27,28)23-17-9-8-15(21)12-16(17)22/h8-9,12,23H,4-7,10-11H2,1-3H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide?
4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide has a molecular weight of 486.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 20945656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).