N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide

C23H27N3O6S — CID 51858042

IUPACN-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide
SMILESCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O6S/c1-3-20(27)25-13-15-26(16-14-25)23(29)22(33(30,31)19-7-5-4-6-8-19)24-21(28)17-9-11-18(32-2)12-10-17/h4-12,22H,3,13-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeySKHFTBVCSAVJRN-QFIPXVFZSA-N
MW473.55 g/mol
LogP1.31
Rot. Bonds7

About N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide

N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide (PubChem CID 51858042) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide
PubChem CID51858042
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide
SMILESCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O6S/c1-3-20(27)25-13-15-26(16-14-25)23(29)22(33(30,31)19-7-5-4-6-8-19)24-21(28)17-9-11-18(32-2)12-10-17/h4-12,22H,3,13-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeySKHFTBVCSAVJRN-QFIPXVFZSA-N
XLogP1.31
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide (CID 51858042) is N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide is CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide?
The InChIKey is SKHFTBVCSAVJRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-3-20(27)25-13-15-26(16-14-25)23(29)22(33(30,31)19-7-5-4-6-8-19)24-21(28)17-9-11-18(32-2)12-10-17/h4-12,22H,3,13-16H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide?
N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide has a molecular weight of 473.55 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(benzenesulfonyl)-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 51858042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).