3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide

C25H34ClN3O2S — CID 20967933

IUPAC3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCN(CC(C)C)CC(C)C)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN3O2S/c1-17(2)15-29(16-18(3)4)13-12-27-25(31)20-6-11-24(23(14-20)28-19(5)30)32-22-9-7-21(26)8-10-22/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyZWQBGRRNIAESTK-UHFFFAOYSA-N
MW476.09 g/mol
LogP5.79
Rot. Bonds11

About 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide

3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide (PubChem CID 20967933) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide
PubChem CID20967933
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCN(CC(C)C)CC(C)C)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN3O2S/c1-17(2)15-29(16-18(3)4)13-12-27-25(31)20-6-11-24(23(14-20)28-19(5)30)32-22-9-7-21(26)8-10-22/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyZWQBGRRNIAESTK-UHFFFAOYSA-N
XLogP5.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.09
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143383
3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 20968061
3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143379
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4052471
N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 20968001
N-[2-(4-chlorophenyl)sulfanyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 4063446
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)benzamide
CID 4304118
3-acetamido-N-(3-aminobutyl)-4-fluorobenzamide;hydrochloride
CID 119496404
3-acetamido-N-[(2-ethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 4291445
4-chloro-N-[2-[(4-chlorobenzoyl)-ethylamino]ethyl]benzamide
CID 4570417
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide (CID 20967933) is 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide is CC(=O)Nc1cc(C(=O)NCCN(CC(C)C)CC(C)C)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The InChIKey is ZWQBGRRNIAESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2S/c1-17(2)15-29(16-18(3)4)13-12-27-25(31)20-6-11-24(23(14-20)28-19(5)30)32-22-9-7-21(26)8-10-22/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,27,31)(H,28,30).
What are the key properties of 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide?
3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide has a molecular weight of 476.09 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[bis(2-methylpropyl)amino]ethyl]-4-(4-chlorophenyl)sulfanylbenzamide is sourced from PubChem (CID 20967933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).