1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide

C11H16N4O4S — CID 62898014

IUPAC1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H16N4O4S/c1-14-6-8(20(12,18)19)5-9(14)11(17)15-4-2-3-13-10(16)7-15/h5-6H,2-4,7H2,1H3,(H,13,16)(H2,12,18,19)
InChIKeyGJPWARGTDLKQRI-UHFFFAOYSA-N
MW300.34 g/mol
LogP-1.37
Rot. Bonds2

About 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide

1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide (PubChem CID 62898014) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide
PubChem CID62898014
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide
SMILESCn1cc(S(N)(=O)=O)cc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H16N4O4S/c1-14-6-8(20(12,18)19)5-9(14)11(17)15-4-2-3-13-10(16)7-15/h5-6H,2-4,7H2,1H3,(H,13,16)(H2,12,18,19)
InChIKeyGJPWARGTDLKQRI-UHFFFAOYSA-N
XLogP-1.37
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680
N,1-dimethyl-5-(3-oxopiperazine-1-carbonyl)pyrrole-3-sulfonamide
CID 35787554
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681351
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
3-methyl-1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146260
1-methyl-5-(3-propan-2-ylpyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 115687304
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367224
4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 65361591
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide (CID 62898014) is 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide is Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide?
The InChIKey is GJPWARGTDLKQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-14-6-8(20(12,18)19)5-9(14)11(17)15-4-2-3-13-10(16)7-15/h5-6H,2-4,7H2,1H3,(H,13,16)(H2,12,18,19).
What are the key properties of 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide?
1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide has a molecular weight of 300.34 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-oxo-1,4-diazepane-1-carbonyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 62898014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).