[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid

C18H19N3O4S — CID 134279692

IUPAC[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O4S/c1-18(2,3)21(17(22)23)14-11-13-9-10-20(16(13)19-12-14)26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,22,23)
InChIKeyFRTFWXGHXGELGT-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.56
Rot. Bonds3

About [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid

[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid (PubChem CID 134279692) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
PubChem CID134279692
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O4S/c1-18(2,3)21(17(22)23)14-11-13-9-10-20(16(13)19-12-14)26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,22,23)
InChIKeyFRTFWXGHXGELGT-UHFFFAOYSA-N
XLogP3.56
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid (CID 134279692) is [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid?
The InChIKey is FRTFWXGHXGELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-18(2,3)21(17(22)23)14-11-13-9-10-20(16(13)19-12-14)26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,22,23).
What are the key properties of [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid?
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid has a molecular weight of 373.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 134279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).