(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide

C23H36ClN5O5S — CID 21019735

IUPAC(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide
SMILESC[C@@H](CCC(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)CC1)C(N)=O
InChIInChI=1S/C23H36ClN5O5S/c1-17(23(25)31)2-5-22(30)27-10-11-28-12-14-29(15-13-28)35(32,33)19-3-4-21(20(24)16-19)34-18-6-8-26-9-7-18/h3-4,16-18,26H,2,5-15H2,1H3,(H2,25,31)(H,27,30)/t17-/m0/s1
InChIKeyYUWQVUSKWCVAAH-KRWDZBQOSA-N
MW530.09 g/mol
LogP0.79
Rot. Bonds11

About (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide

(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide (PubChem CID 21019735) has the molecular formula C23H36ClN5O5S and a molecular weight of 530.09 g/mol. Its IUPAC name is (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide.

Molecular Properties

Compound Name(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide
PubChem CID21019735
Molecular FormulaC23H36ClN5O5S
Molecular Weight530.09 g/mol
Exact Mass529.21
IUPAC Name(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide
SMILESC[C@@H](CCC(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)CC1)C(N)=O
InChIInChI=1S/C23H36ClN5O5S/c1-17(23(25)31)2-5-22(30)27-10-11-28-12-14-29(15-13-28)35(32,33)19-3-4-21(20(24)16-19)34-18-6-8-26-9-7-18/h3-4,16-18,26H,2,5-15H2,1H3,(H2,25,31)(H,27,30)/t17-/m0/s1
InChIKeyYUWQVUSKWCVAAH-KRWDZBQOSA-N
XLogP0.79
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide with MolForge

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Related Compounds

N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10305133
N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10282951
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
2-(4-chlorophenoxy)-N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196142
2-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814466
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10190075
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 30171977
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
4-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]piperidine
CID 86322273

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide?
The IUPAC name of (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide (CID 21019735) is (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide.
What is the SMILES notation for (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide?
The canonical SMILES for (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide is C[C@@H](CCC(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)CC1)C(N)=O.
What is the InChIKey of (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide?
The InChIKey is YUWQVUSKWCVAAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36ClN5O5S/c1-17(23(25)31)2-5-22(30)27-10-11-28-12-14-29(15-13-28)35(32,33)19-3-4-21(20(24)16-19)34-18-6-8-26-9-7-18/h3-4,16-18,26H,2,5-15H2,1H3,(H2,25,31)(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide?
(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide has a molecular weight of 530.09 g/mol, XLogP of 0.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide is sourced from PubChem (CID 21019735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).