N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide

C24H30F3N5O3S — CID 162584415

IUPACN-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide
SMILESCC(C)(c1cn[nH]n1)N(CCN1CCOCC1)S(=O)(=O)c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H30F3N5O3S/c1-23(2,22-17-28-30-29-22)32(12-11-31-13-15-35-16-14-31)36(33,34)21-9-5-19(6-10-21)18-3-7-20(8-4-18)24(25,26)27/h3,5-7,9-10,17H,4,8,11-16H2,1-2H3,(H,28,29,30)
InChIKeyGBTFTUHHXGXIAQ-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.73
Rot. Bonds8

About N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide

N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide (PubChem CID 162584415) has the molecular formula C24H30F3N5O3S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide
PubChem CID162584415
Molecular FormulaC24H30F3N5O3S
Molecular Weight525.60 g/mol
Exact Mass525.20
IUPAC NameN-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide
SMILESCC(C)(c1cn[nH]n1)N(CCN1CCOCC1)S(=O)(=O)c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H30F3N5O3S/c1-23(2,22-17-28-30-29-22)32(12-11-31-13-15-35-16-14-31)36(33,34)21-9-5-19(6-10-21)18-3-7-20(8-4-18)24(25,26)27/h3,5-7,9-10,17H,4,8,11-16H2,1-2H3,(H,28,29,30)
InChIKeyGBTFTUHHXGXIAQ-UHFFFAOYSA-N
XLogP3.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide (CID 162584415) is N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide is CC(C)(c1cn[nH]n1)N(CCN1CCOCC1)S(=O)(=O)c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide?
The InChIKey is GBTFTUHHXGXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3S/c1-23(2,22-17-28-30-29-22)32(12-11-31-13-15-35-16-14-31)36(33,34)21-9-5-19(6-10-21)18-3-7-20(8-4-18)24(25,26)27/h3,5-7,9-10,17H,4,8,11-16H2,1-2H3,(H,28,29,30).
What are the key properties of N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide?
N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide has a molecular weight of 525.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 162584415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).