4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

C10H13N3O5S — CID 65366054

IUPAC4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CCCN1
InChIInChI=1S/C10H13N3O5S/c14-9-6-13(3-1-2-11-9)19(17,18)7-4-8(10(15)16)12-5-7/h4-5,12H,1-3,6H2,(H,11,14)(H,15,16)
InChIKeyZATIAMQVCYYEAV-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.78
Rot. Bonds3

About 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 65366054) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID65366054
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CCCN1
InChIInChI=1S/C10H13N3O5S/c14-9-6-13(3-1-2-11-9)19(17,18)7-4-8(10(15)16)12-5-7/h4-5,12H,1-3,6H2,(H,11,14)(H,15,16)
InChIKeyZATIAMQVCYYEAV-UHFFFAOYSA-N
XLogP-0.78
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 63014472
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
CID 65366121
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 65366054) is 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is O=C1CN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CCCN1.
What is the InChIKey of 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZATIAMQVCYYEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c14-9-6-13(3-1-2-11-9)19(17,18)7-4-8(10(15)16)12-5-7/h4-5,12H,1-3,6H2,(H,11,14)(H,15,16).
What are the key properties of 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 65366054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).