(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide

C13H19ClN4O4S2 — CID 9304383

IUPAC(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN4O4S2/c1-9(12(19)16-13(20)15-2)17-5-7-18(8-6-17)24(21,22)11-4-3-10(14)23-11/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19,20)/t9-/m0/s1
InChIKeyQZJZHZKLBQFLCH-VIFPVBQESA-N
MW394.91 g/mol
LogP0.55
Rot. Bonds4

About (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide

(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 9304383) has the molecular formula C13H19ClN4O4S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID9304383
Molecular FormulaC13H19ClN4O4S2
Molecular Weight394.91 g/mol
Exact Mass394.05
IUPAC Name(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H19ClN4O4S2/c1-9(12(19)16-13(20)15-2)17-5-7-18(8-6-17)24(21,22)11-4-3-10(14)23-11/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19,20)/t9-/m0/s1
InChIKeyQZJZHZKLBQFLCH-VIFPVBQESA-N
XLogP0.55
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
N-(methylcarbamoyl)-2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)propanamide
CID 42950768
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]butanenitrile
CID 63340783
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9304405
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834
N-tert-butyl-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 17457260
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-methylpropanamide
CID 8693885
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9304360
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 112796511
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide (CID 9304383) is (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is QZJZHZKLBQFLCH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN4O4S2/c1-9(12(19)16-13(20)15-2)17-5-7-18(8-6-17)24(21,22)11-4-3-10(14)23-11/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 394.91 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).