N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide

C24H29N3O5S — CID 41201701

IUPACN-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O5S/c1-3-9-21(28)26-14-16-27(17-15-26)24(30)23(33(31,32)19-11-5-4-6-12-19)25-22(29)20-13-8-7-10-18(20)2/h4-8,10-13,23H,3,9,14-17H2,1-2H3,(H,25,29)/t23-/m0/s1
InChIKeyYHESKYJWSMNTLX-QHCPKHFHSA-N
MW471.58 g/mol
LogP2.00
Rot. Bonds7

About N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide

N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide (PubChem CID 41201701) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide
PubChem CID41201701
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide
SMILESCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O5S/c1-3-9-21(28)26-14-16-27(17-15-26)24(30)23(33(31,32)19-11-5-4-6-12-19)25-22(29)20-13-8-7-10-18(20)2/h4-8,10-13,23H,3,9,14-17H2,1-2H3,(H,25,29)/t23-/m0/s1
InChIKeyYHESKYJWSMNTLX-QHCPKHFHSA-N
XLogP2.00
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide (CID 41201701) is N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide is CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is YHESKYJWSMNTLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-9-21(28)26-14-16-27(17-15-26)24(30)23(33(31,32)19-11-5-4-6-12-19)25-22(29)20-13-8-7-10-18(20)2/h4-8,10-13,23H,3,9,14-17H2,1-2H3,(H,25,29)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide?
N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(benzenesulfonyl)-2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 41201701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).