N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide

C22H29N3O4S — CID 3236672

IUPACN-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCOCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H29N3O4S/c1-17-6-9-19(10-7-17)30(27,28)24-20-16-18(22(26)23-12-5-15-29-2)8-11-21(20)25-13-3-4-14-25/h6-11,16,24H,3-5,12-15H2,1-2H3,(H,23,26)
InChIKeyAEJWTIXIUWUBKG-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.16
Rot. Bonds9

About N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide

N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 3236672) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID3236672
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCOCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H29N3O4S/c1-17-6-9-19(10-7-17)30(27,28)24-20-16-18(22(26)23-12-5-15-29-2)8-11-21(20)25-13-3-4-14-25/h6-11,16,24H,3-5,12-15H2,1-2H3,(H,23,26)
InChIKeyAEJWTIXIUWUBKG-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide (CID 3236672) is N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide is COCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AEJWTIXIUWUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-17-6-9-19(10-7-17)30(27,28)24-20-16-18(22(26)23-12-5-15-29-2)8-11-21(20)25-13-3-4-14-25/h6-11,16,24H,3-5,12-15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide?
N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3236672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).