N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide

C23H28N2O4S2 — CID 91304085

IUPACN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
SMILESO=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccccc2S)cc1)C1CC1
InChIInChI=1S/C23H28N2O4S2/c26-23(17-8-9-17)18-10-12-19(13-11-18)29-16-4-15-25-14-3-7-22(25)24-31(27,28)21-6-2-1-5-20(21)30/h1-2,5-6,10-13,17,22,24,30H,3-4,7-9,14-16H2
InChIKeyIUCUSWJFEBKQPN-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.74
Rot. Bonds10

About N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide

N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide (PubChem CID 91304085) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
PubChem CID91304085
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
SMILESO=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccccc2S)cc1)C1CC1
InChIInChI=1S/C23H28N2O4S2/c26-23(17-8-9-17)18-10-12-19(13-11-18)29-16-4-15-25-14-3-7-22(25)24-31(27,28)21-6-2-1-5-20(21)30/h1-2,5-6,10-13,17,22,24,30H,3-4,7-9,14-16H2
InChIKeyIUCUSWJFEBKQPN-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 87797176
3-cyano-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69356367
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 69355524
5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 69355327
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
CID 69357390
2-cyano-N-[(3R)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10226054
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69355941
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786
N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 69356706
4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355348
(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione
CID 69355872

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide?
The IUPAC name of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide (CID 91304085) is N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide?
The canonical SMILES for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide is O=C(c1ccc(OCCCN2CCCC2NS(=O)(=O)c2ccccc2S)cc1)C1CC1.
What is the InChIKey of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide?
The InChIKey is IUCUSWJFEBKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c26-23(17-8-9-17)18-10-12-19(13-11-18)29-16-4-15-25-14-3-7-22(25)24-31(27,28)21-6-2-1-5-20(21)30/h1-2,5-6,10-13,17,22,24,30H,3-4,7-9,14-16H2.
What are the key properties of N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide?
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide has a molecular weight of 460.62 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 91304085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).