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

C24H32ClN3O3S — CID 55474602

IUPACN-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O3S/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)17-19-7-9-20(25)10-8-19/h6-11,16,26H,5,12-15,17H2,1-4H3
InChIKeyUMEOOZVSHVYENF-UHFFFAOYSA-N
MW478.06 g/mol
LogP4.07
Rot. Bonds5

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

N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 55474602) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID55474602
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC NameN-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O3S/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)17-19-7-9-20(25)10-8-19/h6-11,16,26H,5,12-15,17H2,1-4H3
InChIKeyUMEOOZVSHVYENF-UHFFFAOYSA-N
XLogP4.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
5-(tert-butylsulfamoyl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 55727057
ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
CID 35508539
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 55929411
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
4-fluoro-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55408277

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide (CID 55474602) is N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is UMEOOZVSHVYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/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)17-19-7-9-20(25)10-8-19/h6-11,16,26H,5,12-15,17H2,1-4H3.
What are the key properties of N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide?
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 478.06 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55474602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).