2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide

C31H41FN2O5S2 — CID 129202055

IUPAC2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(CCCOCc2ccccc2)(NS(=O)C(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C31H41FN2O5S2/c1-30(2,3)40(35)33-31(28-14-9-10-15-29(28)32,20-11-21-39-23-26-12-7-6-8-13-26)24-41(36,37)34(4)22-25-16-18-27(38-5)19-17-25/h6-10,12-19,33H,11,20-24H2,1-5H3
InChIKeyGWANJUKIEMFCRH-UHFFFAOYSA-N
MW604.81 g/mol
LogP5.54
Rot. Bonds15

About 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide

2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide (PubChem CID 129202055) has the molecular formula C31H41FN2O5S2 and a molecular weight of 604.81 g/mol. Its IUPAC name is 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide.

Molecular Properties

Compound Name2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide
PubChem CID129202055
Molecular FormulaC31H41FN2O5S2
Molecular Weight604.81 g/mol
Exact Mass604.24
IUPAC Name2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(CCCOCc2ccccc2)(NS(=O)C(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C31H41FN2O5S2/c1-30(2,3)40(35)33-31(28-14-9-10-15-29(28)32,20-11-21-39-23-26-12-7-6-8-13-26)24-41(36,37)34(4)22-25-16-18-27(38-5)19-17-25/h6-10,12-19,33H,11,20-24H2,1-5H3
InChIKeyGWANJUKIEMFCRH-UHFFFAOYSA-N
XLogP5.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide?
The IUPAC name of 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide (CID 129202055) is 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide.
What is the SMILES notation for 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide?
The canonical SMILES for 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide is COc1ccc(CN(C)S(=O)(=O)CC(CCCOCc2ccccc2)(NS(=O)C(C)(C)C)c2ccccc2F)cc1.
What is the InChIKey of 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide?
The InChIKey is GWANJUKIEMFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O5S2/c1-30(2,3)40(35)33-31(28-14-9-10-15-29(28)32,20-11-21-39-23-26-12-7-6-8-13-26)24-41(36,37)34(4)22-25-16-18-27(38-5)19-17-25/h6-10,12-19,33H,11,20-24H2,1-5H3.
What are the key properties of 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide?
2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide has a molecular weight of 604.81 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide is sourced from PubChem (CID 129202055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).