(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

C18H20ClN3O4S2 — CID 169423194

IUPAC(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C18H20ClN3O4S2/c19-10-17(23)21-7-8-22(28(25,26)15-6-9-27-13-15)16(12-21)18(24)20-11-14-4-2-1-3-5-14/h1-6,9,13,16H,7-8,10-12H2,(H,20,24)/t16-/m0/s1
InChIKeyNOHAXWDHVAWQPG-INIZCTEOSA-N
MW441.96 g/mol
LogP1.50
Rot. Bonds6

About (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423194) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423194
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C18H20ClN3O4S2/c19-10-17(23)21-7-8-22(28(25,26)15-6-9-27-13-15)16(12-21)18(24)20-11-14-4-2-1-3-5-14/h1-6,9,13,16H,7-8,10-12H2,(H,20,24)/t16-/m0/s1
InChIKeyNOHAXWDHVAWQPG-INIZCTEOSA-N
XLogP1.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-benzyl-4-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 68884920
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247826
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 67412541

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423194) is (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is NOHAXWDHVAWQPG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c19-10-17(23)21-7-8-22(28(25,26)15-6-9-27-13-15)16(12-21)18(24)20-11-14-4-2-1-3-5-14/h1-6,9,13,16H,7-8,10-12H2,(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).