N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

C17H26ClFN3O3S+ — CID 8843426

IUPACN-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H25ClFN3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)/p+1
InChIKeyYGWRITUKQGTFKB-UHFFFAOYSA-O
MW406.93 g/mol
LogP0.67
Rot. Bonds4

About N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (PubChem CID 8843426) has the molecular formula C17H26ClFN3O3S+ and a molecular weight of 406.93 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
PubChem CID8843426
Molecular FormulaC17H26ClFN3O3S+
Molecular Weight406.93 g/mol
Exact Mass406.14
IUPAC NameN-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H25ClFN3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)/p+1
InChIKeyYGWRITUKQGTFKB-UHFFFAOYSA-O
XLogP0.67
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-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-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
N'-acetyl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8553782
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (CID 8843426) is N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The InChIKey is YGWRITUKQGTFKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25ClFN3O3S/c1-17(2,3)20-16(23)12-21-7-4-8-22(10-9-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)/p+1.
What are the key properties of N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide has a molecular weight of 406.93 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 8843426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).