N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C23H21Cl2F3N2O4S — CID 164861831

IUPACN-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2F3N2O4S/c1-33-17-5-2-15(3-6-17)13-29-14-22(16-4-11-20(24)21(25)12-16)30-35(31,32)19-9-7-18(8-10-19)34-23(26,27)28/h2-12,22,29-30H,13-14H2,1H3/t22-/m0/s1
InChIKeyBUHCYRYJQWKRAS-QFIPXVFZSA-N
MW549.40 g/mol
LogP5.71
Rot. Bonds10

About N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861831) has the molecular formula C23H21Cl2F3N2O4S and a molecular weight of 549.40 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861831
Molecular FormulaC23H21Cl2F3N2O4S
Molecular Weight549.40 g/mol
Exact Mass548.06
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2F3N2O4S/c1-33-17-5-2-15(3-6-17)13-29-14-22(16-4-11-20(24)21(25)12-16)30-35(31,32)19-9-7-18(8-10-19)34-23(26,27)28/h2-12,22,29-30H,13-14H2,1H3/t22-/m0/s1
InChIKeyBUHCYRYJQWKRAS-QFIPXVFZSA-N
XLogP5.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861831) is N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is COc1ccc(CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is BUHCYRYJQWKRAS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O4S/c1-33-17-5-2-15(3-6-17)13-29-14-22(16-4-11-20(24)21(25)12-16)30-35(31,32)19-9-7-18(8-10-19)34-23(26,27)28/h2-12,22,29-30H,13-14H2,1H3/t22-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 549.40 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).