N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide

C22H29ClN2O4S — CID 172620566

IUPACN-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OCCCNC2(Cc3cccc(Cl)c3)CCOC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-25(30(2,26)27)20-7-9-21(10-8-20)29-13-4-12-24-22(11-14-28-17-22)16-18-5-3-6-19(23)15-18/h3,5-10,15,24H,4,11-14,16-17H2,1-2H3
InChIKeyFWXJBQRLDBMUEO-UHFFFAOYSA-N
MW453.00 g/mol
LogP3.50
Rot. Bonds10

About N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide

N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide (PubChem CID 172620566) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide
PubChem CID172620566
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC NameN-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OCCCNC2(Cc3cccc(Cl)c3)CCOC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-25(30(2,26)27)20-7-9-21(10-8-20)29-13-4-12-24-22(11-14-28-17-22)16-18-5-3-6-19(23)15-18/h3,5-10,15,24H,4,11-14,16-17H2,1-2H3
InChIKeyFWXJBQRLDBMUEO-UHFFFAOYSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(3-chlorophenyl)methyl]oxolan-3-yl]acetamide
CID 146076468
N-[3-[(3-chlorophenyl)methyl]oxolan-3-yl]-3-cyano-5-hydroxybenzamide
CID 154849787
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
N-[4-[3-[2-(3-chlorophenyl)ethyl-(cyclopropylmethyl)amino]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
CID 169274979
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
N-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 62719571
N-[4-[(2R)-3-[2-(3-chlorophenyl)morpholin-4-yl]-2-hydroxypropoxy]phenyl]-N-methylmethanesulfonamide
CID 164906477
2-(3-chlorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954217
N-(2,3-dichlorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128451
1-[(3-chlorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 82128067
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100563070

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide (CID 172620566) is N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(OCCCNC2(Cc3cccc(Cl)c3)CCOC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide?
The InChIKey is FWXJBQRLDBMUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-25(30(2,26)27)20-7-9-21(10-8-20)29-13-4-12-24-22(11-14-28-17-22)16-18-5-3-6-19(23)15-18/h3,5-10,15,24H,4,11-14,16-17H2,1-2H3.
What are the key properties of N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide?
N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide has a molecular weight of 453.00 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]amino]propoxy]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 172620566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).