N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

C28H26F6N2O3S — CID 59003141

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H26F6N2O3S/c1-18-9-11-23(12-10-18)40(38,39)36-13-5-8-25(24-6-3-4-7-26(24)36)35(19(2)37)17-20-14-21(27(29,30)31)16-22(15-20)28(32,33)34/h3-4,6-7,9-12,14-16,25H,5,8,13,17H2,1-2H3
InChIKeyJEWSYERTOCWIPV-UHFFFAOYSA-N
MW584.58 g/mol
LogP7.11
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (PubChem CID 59003141) has the molecular formula C28H26F6N2O3S and a molecular weight of 584.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
PubChem CID59003141
Molecular FormulaC28H26F6N2O3S
Molecular Weight584.58 g/mol
Exact Mass584.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H26F6N2O3S/c1-18-9-11-23(12-10-18)40(38,39)36-13-5-8-25(24-6-3-4-7-26(24)36)35(19(2)37)17-20-14-21(27(29,30)31)16-22(15-20)28(32,33)34/h3-4,6-7,9-12,14-16,25H,5,8,13,17H2,1-2H3
InChIKeyJEWSYERTOCWIPV-UHFFFAOYSA-N
XLogP7.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-4-(trifluoromethyl)benzenesulfonamide
CID 89659450
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 44439614
N-[3-(3-methylphenyl)propyl]-2-[3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonylanilino]acetamide
CID 44530184
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000668
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide
CID 1129529
(+/-)-N-(2-methyl-1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
CID 46879283
N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-4-(trifluoromethyl)benzenesulfonamide
CID 71263402
N-phenyl-N-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
CID 168490214
2-(2-fluorobenzyl)-5-(3-fluorobenzyl)-2,3-dihydro-1,2,5-benzothiadiazepin-4(5H)-one 1,1-dioxide
CID 20970912
2-[(2-Fluorophenyl)methyl]-5-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepine-1,1,4-trione
CID 20970963
2-[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]anilino]-2-oxoacetic acid
CID 24873656
5-(4-fluorobenzyl)-2-(3-methylbenzyl)-2,3-dihydrobenzo[f][1,2,5]thiadiazepin-4(5H)-one 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (CID 59003141) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The InChIKey is JEWSYERTOCWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O3S/c1-18-9-11-23(12-10-18)40(38,39)36-13-5-8-25(24-6-3-4-7-26(24)36)35(19(2)37)17-20-14-21(27(29,30)31)16-22(15-20)28(32,33)34/h3-4,6-7,9-12,14-16,25H,5,8,13,17H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide has a molecular weight of 584.58 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is sourced from PubChem (CID 59003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).