N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine

C25H28F3NO2S — CID 19865627

IUPACN,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCCc1c(S(=O)(=O)C(CCN(C)C)c2ccc(C(F)(F)F)cc2)ccc2ccccc12
InChIInChI=1S/C25H28F3NO2S/c1-4-7-22-21-9-6-5-8-18(21)12-15-24(22)32(30,31)23(16-17-29(2)3)19-10-13-20(14-11-19)25(26,27)28/h5-6,8-15,23H,4,7,16-17H2,1-3H3
InChIKeyFFYYLOBXMSFMJH-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.28
Rot. Bonds8

About N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine

N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 19865627) has the molecular formula C25H28F3NO2S and a molecular weight of 463.57 g/mol. Its IUPAC name is N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID19865627
Molecular FormulaC25H28F3NO2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC NameN,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCCCc1c(S(=O)(=O)C(CCN(C)C)c2ccc(C(F)(F)F)cc2)ccc2ccccc12
InChIInChI=1S/C25H28F3NO2S/c1-4-7-22-21-9-6-5-8-18(21)12-15-24(22)32(30,31)23(16-17-29(2)3)19-10-13-20(14-11-19)25(26,27)28/h5-6,8-15,23H,4,7,16-17H2,1-3H3
InChIKeyFFYYLOBXMSFMJH-UHFFFAOYSA-N
XLogP6.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 19865627) is N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine is CCCc1c(S(=O)(=O)C(CCN(C)C)c2ccc(C(F)(F)F)cc2)ccc2ccccc12.
What is the InChIKey of N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is FFYYLOBXMSFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2S/c1-4-7-22-21-9-6-5-8-18(21)12-15-24(22)32(30,31)23(16-17-29(2)3)19-10-13-20(14-11-19)25(26,27)28/h5-6,8-15,23H,4,7,16-17H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 463.57 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 19865627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).