N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C23H29N3O4S — CID 46556309

IUPACN-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-23(28)20-5-4-6-21(14-20)31(29,30)26-12-11-24-22(27)15-26/h4-10,14,16-17H,11-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySXYXWBQFEUCSKG-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.50
Rot. Bonds7

About N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 46556309) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID46556309
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-23(28)20-5-4-6-21(14-20)31(29,30)26-12-11-24-22(27)15-26/h4-10,14,16-17H,11-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySXYXWBQFEUCSKG-UHFFFAOYSA-N
XLogP2.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
N-(1-amino-4-methylpentan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119588607
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
4-[3-[1-(methylamino)ethyl]phenyl]sulfonylpiperazin-2-one
CID 43506960
4-[3-(1-aminoethyl)phenyl]sulfonylpiperazin-2-one
CID 43106971
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 46556309) is N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(C)Cc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1.
What is the InChIKey of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is SXYXWBQFEUCSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-23(28)20-5-4-6-21(14-20)31(29,30)26-12-11-24-22(27)15-26/h4-10,14,16-17H,11-13,15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46556309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).