[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid

C20H16N4O4S — CID 118240764

IUPAC[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid
SMILESCc1ncc(-c2ccnc(NC(=O)O)c2)c2ccn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C20H16N4O4S/c1-13-19-16(8-10-24(19)29(27,28)15-5-3-2-4-6-15)17(12-22-13)14-7-9-21-18(11-14)23-20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)
InChIKeyQECIVRHNWLUESF-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.73
Rot. Bonds4

About [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid

[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid (PubChem CID 118240764) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid
PubChem CID118240764
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid
SMILESCc1ncc(-c2ccnc(NC(=O)O)c2)c2ccn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C20H16N4O4S/c1-13-19-16(8-10-24(19)29(27,28)15-5-3-2-4-6-15)17(12-22-13)14-7-9-21-18(11-14)23-20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)
InChIKeyQECIVRHNWLUESF-UHFFFAOYSA-N
XLogP3.73
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid (CID 118240764) is [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid is Cc1ncc(-c2ccnc(NC(=O)O)c2)c2ccn(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid?
The InChIKey is QECIVRHNWLUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-13-19-16(8-10-24(19)29(27,28)15-5-3-2-4-6-15)17(12-22-13)14-7-9-21-18(11-14)23-20(25)26/h2-12H,1H3,(H,21,23)(H,25,26).
What are the key properties of [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid?
[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid has a molecular weight of 408.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 118240764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).