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

C21H20ClN3O4S2 — CID 169423199

IUPAC(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C21H20ClN3O4S2/c22-12-20(26)24-8-9-25(31(28,29)18-7-10-30-14-18)19(13-24)21(27)23-17-6-5-15-3-1-2-4-16(15)11-17/h1-7,10-11,14,19H,8-9,12-13H2,(H,23,27)/t19-/m0/s1
InChIKeyJDCXSSDBAWXOJN-IBGZPJMESA-N
MW478.00 g/mol
LogP2.98
Rot. Bonds5

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

(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423199) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423199
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C21H20ClN3O4S2/c22-12-20(26)24-8-9-25(31(28,29)18-7-10-30-14-18)19(13-24)21(27)23-17-6-5-15-3-1-2-4-16(15)11-17/h1-7,10-11,14,19H,8-9,12-13H2,(H,23,27)/t19-/m0/s1
InChIKeyJDCXSSDBAWXOJN-IBGZPJMESA-N
XLogP2.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423199) is (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is JDCXSSDBAWXOJN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c22-12-20(26)24-8-9-25(31(28,29)18-7-10-30-14-18)19(13-24)21(27)23-17-6-5-15-3-1-2-4-16(15)11-17/h1-7,10-11,14,19H,8-9,12-13H2,(H,23,27)/t19-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 2.98, 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-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).