5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C26H29ClN2O4S2 — CID 69355327

IUPAC5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC2CCCN2CCCOc2ccc(C(=O)C3CC3)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H29ClN2O4S2/c1-17-22-16-20(27)9-12-23(22)34-26(17)35(31,32)28-24-4-2-13-29(24)14-3-15-33-21-10-7-19(8-11-21)25(30)18-5-6-18/h7-12,16,18,24,28H,2-6,13-15H2,1H3
InChIKeyXFZYRISSEZNCLJ-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.63
Rot. Bonds10

About 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 69355327) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID69355327
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC Name5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NC2CCCN2CCCOc2ccc(C(=O)C3CC3)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H29ClN2O4S2/c1-17-22-16-20(27)9-12-23(22)34-26(17)35(31,32)28-24-4-2-13-29(24)14-3-15-33-21-10-7-19(8-11-21)25(30)18-5-6-18/h7-12,16,18,24,28H,2-6,13-15H2,1H3
InChIKeyXFZYRISSEZNCLJ-UHFFFAOYSA-N
XLogP5.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 69355524
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
CID 91304085
3-cyano-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69356367
5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10303306
N-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 69356706
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
CID 69357390
5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 59056257
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 69355327) is 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NC2CCCN2CCCOc2ccc(C(=O)C3CC3)cc2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is XFZYRISSEZNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-17-22-16-20(27)9-12-23(22)34-26(17)35(31,32)28-24-4-2-13-29(24)14-3-15-33-21-10-7-19(8-11-21)25(30)18-5-6-18/h7-12,16,18,24,28H,2-6,13-15H2,1H3.
What are the key properties of 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 533.12 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 69355327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).