[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate

C19H22N4O4S — CID 88934612

IUPAC[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(NCc4ccccc4)nccc32)O1
InChIInChI=1S/C19H22N4O4S/c20-28(24,25)26-13-15-6-7-18(27-15)23-11-9-16-17(23)8-10-21-19(16)22-12-14-4-2-1-3-5-14/h1-5,8-11,15,18H,6-7,12-13H2,(H,21,22)(H2,20,24,25)/t15-,18+/m0/s1
InChIKeyRTVAZLJRAUATLX-MAUKXSAKSA-N
MW402.48 g/mol
LogP2.55
Rot. Bonds7

About [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate

[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 88934612) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate
PubChem CID88934612
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(NCc4ccccc4)nccc32)O1
InChIInChI=1S/C19H22N4O4S/c20-28(24,25)26-13-15-6-7-18(27-15)23-11-9-16-17(23)8-10-21-19(16)22-12-14-4-2-1-3-5-14/h1-5,8-11,15,18H,6-7,12-13H2,(H,21,22)(H2,20,24,25)/t15-,18+/m0/s1
InChIKeyRTVAZLJRAUATLX-MAUKXSAKSA-N
XLogP2.55
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate (CID 88934612) is [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](n2ccc3c(NCc4ccccc4)nccc32)O1.
What is the InChIKey of [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is RTVAZLJRAUATLX-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H22N4O4S/c20-28(24,25)26-13-15-6-7-18(27-15)23-11-9-16-17(23)8-10-21-19(16)22-12-14-4-2-1-3-5-14/h1-5,8-11,15,18H,6-7,12-13H2,(H,21,22)(H2,20,24,25)/t15-,18+/m0/s1.
What are the key properties of [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate?
[(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 402.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[4-(benzylamino)pyrrolo[3,2-c]pyridin-1-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 88934612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).