N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide

C18H28ClN3O3S — CID 17409340

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
SMILESCC(C)(C)NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H28ClN3O3S/c1-18(2,3)20-13-17(23)21-16-12-14(8-9-15(16)19)26(24,25)22-10-6-4-5-7-11-22/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H,21,23)
InChIKeyUPSGBGLSYRFQLR-UHFFFAOYSA-N
MW401.96 g/mol
LogP3.23
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide (PubChem CID 17409340) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
PubChem CID17409340
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
SMILESCC(C)(C)NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H28ClN3O3S/c1-18(2,3)20-13-17(23)21-16-12-14(8-9-15(16)19)26(24,25)22-10-6-4-5-7-11-22/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H,21,23)
InChIKeyUPSGBGLSYRFQLR-UHFFFAOYSA-N
XLogP3.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromoanilino)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4806473
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 16543235
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903916
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
CID 55482031
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
2-[bis(2-methoxyethyl)amino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43031214
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide (CID 17409340) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide is CC(C)(C)NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide?
The InChIKey is UPSGBGLSYRFQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3S/c1-18(2,3)20-13-17(23)21-16-12-14(8-9-15(16)19)26(24,25)22-10-6-4-5-7-11-22/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H,21,23).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide has a molecular weight of 401.96 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide is sourced from PubChem (CID 17409340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).