benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C26H27N5O4S — CID 67342218

IUPACbenzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H27N5O4S/c27-23-17-28-25-22(13-16-31(25)36(33,34)21-9-5-2-6-10-21)24(23)29-20-11-14-30(15-12-20)26(32)35-18-19-7-3-1-4-8-19/h1-10,13,16-17,20H,11-12,14-15,18,27H2,(H,28,29)
InChIKeyCVNGEWOXJBEWBC-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.07
Rot. Bonds6

About benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67342218) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67342218
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Namebenzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H27N5O4S/c27-23-17-28-25-22(13-16-31(25)36(33,34)21-9-5-2-6-10-21)24(23)29-20-11-14-30(15-12-20)26(32)35-18-19-7-3-1-4-8-19/h1-10,13,16-17,20H,11-12,14-15,18,27H2,(H,28,29)
InChIKeyCVNGEWOXJBEWBC-UHFFFAOYSA-N
XLogP4.07
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 67342218) is benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CVNGEWOXJBEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c27-23-17-28-25-22(13-16-31(25)36(33,34)21-9-5-2-6-10-21)24(23)29-20-11-14-30(15-12-20)26(32)35-18-19-7-3-1-4-8-19/h1-10,13,16-17,20H,11-12,14-15,18,27H2,(H,28,29).
What are the key properties of benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67342218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).