(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide

C22H36ClN3O3S2 — CID 95088926

IUPAC(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
SMILESC[C@H](C(=O)NCCCN(C)C1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C22H36ClN3O3S2/c1-17(22(27)24-13-6-14-25(2)19-7-4-3-5-8-19)18-11-15-26(16-12-18)31(28,29)21-10-9-20(23)30-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyXMGBXZCBOWDNOV-KRWDZBQOSA-N
MW490.14 g/mol
LogP4.21
Rot. Bonds9

About (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide

(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide (PubChem CID 95088926) has the molecular formula C22H36ClN3O3S2 and a molecular weight of 490.14 g/mol. Its IUPAC name is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
PubChem CID95088926
Molecular FormulaC22H36ClN3O3S2
Molecular Weight490.14 g/mol
Exact Mass489.19
IUPAC Name(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
SMILESC[C@H](C(=O)NCCCN(C)C1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C22H36ClN3O3S2/c1-17(22(27)24-13-6-14-25(2)19-7-4-3-5-8-19)18-11-15-26(16-12-18)31(28,29)21-10-9-20(23)30-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyXMGBXZCBOWDNOV-KRWDZBQOSA-N
XLogP4.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 95088891
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 95088834
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
CID 95088842
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,4-dimethylphenyl)propanamide
CID 53119048
N'-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45221142
N-(3-acetylphenyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 53119060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide?
The IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide (CID 95088926) is (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide?
The canonical SMILES for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide is C[C@H](C(=O)NCCCN(C)C1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide?
The InChIKey is XMGBXZCBOWDNOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36ClN3O3S2/c1-17(22(27)24-13-6-14-25(2)19-7-4-3-5-8-19)18-11-15-26(16-12-18)31(28,29)21-10-9-20(23)30-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide?
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide has a molecular weight of 490.14 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide is sourced from PubChem (CID 95088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).