N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

C24H30N4O3S2 — CID 55720920

IUPACN-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3S2/c1-19-4-10-22(11-5-19)33(30,31)26-23(12-17-32-2)24(29)28-14-3-13-27(15-16-28)21-8-6-20(18-25)7-9-21/h4-11,23,26H,3,12-17H2,1-2H3
InChIKeyRDYYTOLRBURCNH-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.01
Rot. Bonds8

About N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 55720920) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID55720920
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC NameN-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3S2/c1-19-4-10-22(11-5-19)33(30,31)26-23(12-17-32-2)24(29)28-14-3-13-27(15-16-28)21-8-6-20(18-25)7-9-21/h4-11,23,26H,3,12-17H2,1-2H3
InChIKeyRDYYTOLRBURCNH-UHFFFAOYSA-N
XLogP3.01
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55720622
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 40872538
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 55720920) is N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RDYYTOLRBURCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-19-4-10-22(11-5-19)33(30,31)26-23(12-17-32-2)24(29)28-14-3-13-27(15-16-28)21-8-6-20(18-25)7-9-21/h4-11,23,26H,3,12-17H2,1-2H3.
What are the key properties of N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 486.66 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55720920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).