N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide

C24H34N2O3S — CID 164906204

IUPACN-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(C2CCN(CCCOc3ccc(N(C)S(C)(=O)=O)cc3)C2(C)C)c1
InChIInChI=1S/C24H34N2O3S/c1-19-8-6-9-20(18-19)23-14-16-26(24(23,2)3)15-7-17-29-22-12-10-21(11-13-22)25(4)30(5,27)28/h6,8-13,18,23H,7,14-17H2,1-5H3
InChIKeyNAPKBXAYLLJMKJ-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.43
Rot. Bonds8

About N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide

N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide (PubChem CID 164906204) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide
PubChem CID164906204
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC NameN-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(C2CCN(CCCOc3ccc(N(C)S(C)(=O)=O)cc3)C2(C)C)c1
InChIInChI=1S/C24H34N2O3S/c1-19-8-6-9-20(18-19)23-14-16-26(24(23,2)3)15-7-17-29-22-12-10-21(11-13-22)25(4)30(5,27)28/h6,8-13,18,23H,7,14-17H2,1-5H3
InChIKeyNAPKBXAYLLJMKJ-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide (CID 164906204) is N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide is Cc1cccc(C2CCN(CCCOc3ccc(N(C)S(C)(=O)=O)cc3)C2(C)C)c1.
What is the InChIKey of N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide?
The InChIKey is NAPKBXAYLLJMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-19-8-6-9-20(18-19)23-14-16-26(24(23,2)3)15-7-17-29-22-12-10-21(11-13-22)25(4)30(5,27)28/h6,8-13,18,23H,7,14-17H2,1-5H3.
What are the key properties of N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide?
N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide has a molecular weight of 430.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 164906204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).