(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C23H30N4O4S — CID 41184366

IUPAC(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30N4O4S/c1-18(25-14-16-26(17-15-25)21-6-2-3-7-22(21)28)23(29)24-19-8-10-20(11-9-19)32(30,31)27-12-4-5-13-27/h2-3,6-11,18,28H,4-5,12-17H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyHTFJGPYFTISXPB-SFHVURJKSA-N
MW458.58 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 41184366) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID41184366
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30N4O4S/c1-18(25-14-16-26(17-15-25)21-6-2-3-7-22(21)28)23(29)24-19-8-10-20(11-9-19)32(30,31)27-12-4-5-13-27/h2-3,6-11,18,28H,4-5,12-17H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyHTFJGPYFTISXPB-SFHVURJKSA-N
XLogP2.33
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 41184366) is (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is HTFJGPYFTISXPB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-18(25-14-16-26(17-15-25)21-6-2-3-7-22(21)28)23(29)24-19-8-10-20(11-9-19)32(30,31)27-12-4-5-13-27/h2-3,6-11,18,28H,4-5,12-17H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 458.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 41184366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).