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

C27H37N3O4S — CID 45488274

IUPACN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C27H37N3O4S/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/h1,3-5,8-11,14-15,23-25,31H,2,6-7,12-13,16-21H2,(H,28,32)
InChIKeyKKUBNYUYWBZFJR-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.01
Rot. Bonds10

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

N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 45488274) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID45488274
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C27H37N3O4S/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/h1,3-5,8-11,14-15,23-25,31H,2,6-7,12-13,16-21H2,(H,28,32)
InChIKeyKKUBNYUYWBZFJR-UHFFFAOYSA-N
XLogP3.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.01
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]cyclohexanecarboxamide?
The IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide (CID 45488274) is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
The InChIKey is KKUBNYUYWBZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/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/h1,3-5,8-11,14-15,23-25,31H,2,6-7,12-13,16-21H2,(H,28,32).
What are the key properties of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide?
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 499.68 g/mol, XLogP of 3.01, 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]cyclohexanecarboxamide is sourced from PubChem (CID 45488274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).