N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H31N3O4S — CID 36619157

IUPACN-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H31N3O4S/c1-16(2)8-5-3-4-6-11-22-20(25)17-9-7-10-18(14-17)28(26,27)23-13-12-21-19(24)15-23/h7,9-10,14,16H,3-6,8,11-13,15H2,1-2H3,(H,21,24)(H,22,25)
InChIKeySHUYGBWPPLPMEL-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.14
Rot. Bonds10

About N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 36619157) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID36619157
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C20H31N3O4S/c1-16(2)8-5-3-4-6-11-22-20(25)17-9-7-10-18(14-17)28(26,27)23-13-12-21-19(24)15-23/h7,9-10,14,16H,3-6,8,11-13,15H2,1-2H3,(H,21,24)(H,22,25)
InChIKeySHUYGBWPPLPMEL-UHFFFAOYSA-N
XLogP2.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119588607
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46556309
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 43053709
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55635743

Frequently Asked Questions

What is the IUPAC name of N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 36619157) is N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(C)CCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is SHUYGBWPPLPMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16(2)8-5-3-4-6-11-22-20(25)17-9-7-10-18(14-17)28(26,27)23-13-12-21-19(24)15-23/h7,9-10,14,16H,3-6,8,11-13,15H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 409.55 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 36619157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).