4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide

C21H30N2O5S — CID 142186395

IUPAC4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCNC(=O)C3CCCC3)cc2)CCOCC1
InChIInChI=1S/C21H30N2O5S/c22-20(25)21(10-14-27-15-11-21)29(26)18-8-6-17(7-9-18)28-13-3-12-23-19(24)16-4-1-2-5-16/h6-9,16H,1-5,10-15H2,(H2,22,25)(H,23,24)
InChIKeyMRVJTAQAXGXNTB-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.90
Rot. Bonds9

About 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide

4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide (PubChem CID 142186395) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide
PubChem CID142186395
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCNC(=O)C3CCCC3)cc2)CCOCC1
InChIInChI=1S/C21H30N2O5S/c22-20(25)21(10-14-27-15-11-21)29(26)18-8-6-17(7-9-18)28-13-3-12-23-19(24)16-4-1-2-5-16/h6-9,16H,1-5,10-15H2,(H2,22,25)(H,23,24)
InChIKeyMRVJTAQAXGXNTB-UHFFFAOYSA-N
XLogP1.90
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.90
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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Related Compounds

4-[4-[3-(3-cyclohexyl-2,5-dioxoimidazolidin-1-yl)propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186257
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfinyloxane-4-carboxamide
CID 142845950
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186355
4-[4-[2-[2-(2-methylanilino)prop-2-enoylamino]ethoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142186236
4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfinyloxane-4-carboxamide
CID 142186427
N-[3-[4-(morpholin-4-ylmethyl)phenoxy]propyl]cyclohexanecarboxamide
CID 29214226
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142895523
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
N-(2-phenoxyethyl)cyclohexanecarboxamide
CID 2298971
4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide
CID 142186183
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
N-hydroxy-4-[4-(4-naphthalen-2-ylbutoxy)phenyl]sulfinyloxane-4-carboxamide
CID 142895489

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide (CID 142186395) is 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide is NC(=O)C1(S(=O)c2ccc(OCCCNC(=O)C3CCCC3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide?
The InChIKey is MRVJTAQAXGXNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c22-20(25)21(10-14-27-15-11-21)29(26)18-8-6-17(7-9-18)28-13-3-12-23-19(24)16-4-1-2-5-16/h6-9,16H,1-5,10-15H2,(H2,22,25)(H,23,24).
What are the key properties of 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide?
4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclopentanecarbonylamino)propoxy]phenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142186395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).