N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

C19H32N3O5S+ — CID 8843458

IUPACN-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C19H31N3O5S/c1-19(2,3)20-18(23)14-21-9-6-10-22(12-11-21)28(24,25)17-13-15(26-4)7-8-16(17)27-5/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,23)/p+1
InChIKeyATYWVSKFRLVFMT-UHFFFAOYSA-O
MW414.55 g/mol
LogP-0.10
Rot. Bonds6

About N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (PubChem CID 8843458) has the molecular formula C19H32N3O5S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
PubChem CID8843458
Molecular FormulaC19H32N3O5S+
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC NameN-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C19H31N3O5S/c1-19(2,3)20-18(23)14-21-9-6-10-22(12-11-21)28(24,25)17-13-15(26-4)7-8-16(17)27-5/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,23)/p+1
InChIKeyATYWVSKFRLVFMT-UHFFFAOYSA-O
XLogP-0.10
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)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

2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8804057
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902019
N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843426
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
CID 6963914
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8018316
1-tert-butyl-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)urea
CID 4803267
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
N-(2,4-dimethoxyphenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892206
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (CID 8843458) is N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is COc1ccc(OC)c(S(=O)(=O)N2CCC[NH+](CC(=O)NC(C)(C)C)CC2)c1.
What is the InChIKey of N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The InChIKey is ATYWVSKFRLVFMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31N3O5S/c1-19(2,3)20-18(23)14-21-9-6-10-22(12-11-21)28(24,25)17-13-15(26-4)7-8-16(17)27-5/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,23)/p+1.
What are the key properties of N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide has a molecular weight of 414.55 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 8843458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).