N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C22H37N3O3S — CID 8843449

IUPACN-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c(C)c1C
InChIInChI=1S/C22H37N3O3S/c1-15-16(2)18(4)21(19(5)17(15)3)29(27,28)25-11-9-10-24(12-13-25)14-20(26)23-22(6,7)8/h9-14H2,1-8H3,(H,23,26)
InChIKeyXMBOPWCMTZPVGZ-UHFFFAOYSA-N
MW423.62 g/mol
LogP2.84
Rot. Bonds4

About N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 8843449) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID8843449
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c(C)c1C
InChIInChI=1S/C22H37N3O3S/c1-15-16(2)18(4)21(19(5)17(15)3)29(27,28)25-11-9-10-24(12-13-25)14-20(26)23-22(6,7)8/h9-14H2,1-8H3,(H,23,26)
InChIKeyXMBOPWCMTZPVGZ-UHFFFAOYSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843351
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 32711265
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 30172111
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 9367695
N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24651337
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 8843449) is N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is Cc1c(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c(C)c1C.
What is the InChIKey of N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is XMBOPWCMTZPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-15-16(2)18(4)21(19(5)17(15)3)29(27,28)25-11-9-10-24(12-13-25)14-20(26)23-22(6,7)8/h9-14H2,1-8H3,(H,23,26).
What are the key properties of N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 423.62 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8843449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).