ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

C22H20N4O4S — CID 118246526

IUPACethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C22H20N4O4S/c1-3-30-22(27)25-20-13-16(9-11-23-20)19-14-24-15(2)21-18(19)10-12-26(21)31(28,29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,23,25,27)
InChIKeyBJBFWIHGZVMPHT-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.21
Rot. Bonds5

About ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 118246526) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
PubChem CID118246526
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Nameethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C22H20N4O4S/c1-3-30-22(27)25-20-13-16(9-11-23-20)19-14-24-15(2)21-18(19)10-12-26(21)31(28,29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,23,25,27)
InChIKeyBJBFWIHGZVMPHT-UHFFFAOYSA-N
XLogP4.21
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (CID 118246526) is ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
The InChIKey is BJBFWIHGZVMPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-30-22(27)25-20-13-16(9-11-23-20)19-14-24-15(2)21-18(19)10-12-26(21)31(28,29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,23,25,27).
What are the key properties of ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?
ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 436.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118246526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).