(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

C19H22ClN3O4S2 — CID 169423200

IUPAC(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C19H22ClN3O4S2/c1-13-4-3-5-14(2)18(13)21-19(25)16-11-22(17(24)10-20)7-8-23(16)29(26,27)15-6-9-28-12-15/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyFVOHGTUZYWWELZ-INIZCTEOSA-N
MW455.99 g/mol
LogP2.44
Rot. Bonds5

About (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423200) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423200
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC Name(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C19H22ClN3O4S2/c1-13-4-3-5-14(2)18(13)21-19(25)16-11-22(17(24)10-20)7-8-23(16)29(26,27)15-6-9-28-12-15/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyFVOHGTUZYWWELZ-INIZCTEOSA-N
XLogP2.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.44
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

(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423205
(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423191
(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423192
(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423194
(2R)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423195
(2S)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423196
(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423199
(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423202
(2R)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423207
N1-(2,6-dimethylphenyl)-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829985
N-(2,4-Dimethylphenyl)-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4089363
2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone
CID 169423208

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423200) is (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is FVOHGTUZYWWELZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c1-13-4-3-5-14(2)18(13)21-19(25)16-11-22(17(24)10-20)7-8-23(16)29(26,27)15-6-9-28-12-15/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).