N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide

C20H22ClN5O3S — CID 17415444

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O3S/c21-16-10-9-15(30(28,29)25-11-5-1-2-6-12-25)13-18(16)22-20(27)14-26-19-8-4-3-7-17(19)23-24-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,22,27)
InChIKeyCPUUETZPPFZDNU-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.29
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide (PubChem CID 17415444) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
PubChem CID17415444
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
SMILESO=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O3S/c21-16-10-9-15(30(28,29)25-11-5-1-2-6-12-25)13-18(16)22-20(27)14-26-19-8-4-3-7-17(19)23-24-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,22,27)
InChIKeyCPUUETZPPFZDNU-UHFFFAOYSA-N
XLogP3.29
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 4855437
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
2-(benzotriazol-1-yl)-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
CID 55370605
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 4034423
2-(benzotriazol-1-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 134013479
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4086709

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide (CID 17415444) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide is O=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide?
The InChIKey is CPUUETZPPFZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c21-16-10-9-15(30(28,29)25-11-5-1-2-6-12-25)13-18(16)22-20(27)14-26-19-8-4-3-7-17(19)23-24-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,22,27).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide has a molecular weight of 447.95 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide is sourced from PubChem (CID 17415444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).