N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide

C24H30N4O3S — CID 55720454

IUPACN-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3S/c1-18-6-11-21(32(30,31)26-24(2,3)4)16-22(18)23(29)28-13-5-12-27(14-15-28)20-9-7-19(17-25)8-10-20/h6-11,16,26H,5,12-15H2,1-4H3
InChIKeyBKLMWYVJSZMKHE-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.30
Rot. Bonds4

About N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide

N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 55720454) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID55720454
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H30N4O3S/c1-18-6-11-21(32(30,31)26-24(2,3)4)16-22(18)23(29)28-13-5-12-27(14-15-28)20-9-7-19(17-25)8-10-20/h6-11,16,26H,5,12-15H2,1-4H3
InChIKeyBKLMWYVJSZMKHE-UHFFFAOYSA-N
XLogP3.30
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
CID 35508539
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
5-(tert-butylsulfamoyl)-N-(4-cyanophenyl)-2-methylbenzamide
CID 26289902
3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 55956313
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
5-(tert-butylsulfamoyl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 55727057
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (CID 55720454) is N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is BKLMWYVJSZMKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-18-6-11-21(32(30,31)26-24(2,3)4)16-22(18)23(29)28-13-5-12-27(14-15-28)20-9-7-19(17-25)8-10-20/h6-11,16,26H,5,12-15H2,1-4H3.
What are the key properties of N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 454.60 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).