N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide

C27H31N3O4S — CID 45488362

IUPACN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c31-25(20-29-17-16-24(19-29)28-27(32)23-12-6-2-7-13-23)21-30(18-22-10-4-1-5-11-22)35(33,34)26-14-8-3-9-15-26/h1-15,24-25,31H,16-21H2,(H,28,32)
InChIKeyCUEJPHSAZNYTHA-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.74
Rot. Bonds10

About N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide

N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide (PubChem CID 45488362) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
PubChem CID45488362
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c31-25(20-29-17-16-24(19-29)28-27(32)23-12-6-2-7-13-23)21-30(18-22-10-4-1-5-11-22)35(33,34)26-14-8-3-9-15-26/h1-15,24-25,31H,16-21H2,(H,28,32)
InChIKeyCUEJPHSAZNYTHA-UHFFFAOYSA-N
XLogP2.74
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide (CID 45488362) is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide is O=C(NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The InChIKey is CUEJPHSAZNYTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-25(20-29-17-16-24(19-29)28-27(32)23-12-6-2-7-13-23)21-30(18-22-10-4-1-5-11-22)35(33,34)26-14-8-3-9-15-26/h1-15,24-25,31H,16-21H2,(H,28,32).
What are the key properties of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 45488362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).