2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide

C22H28ClN3O5S2 — CID 16678606

IUPAC2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)NS(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O5S2/c1-17-14-25(10-11-26(17)33(30,31)16-18-6-4-3-5-7-18)15-20-12-21(23)9-8-19(20)13-22(27)24-32(2,28)29/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyIGJUZAULTLOTPT-KRWDZBQOSA-N
MW514.07 g/mol
LogP1.99
Rot. Bonds8

About 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide

2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide (PubChem CID 16678606) has the molecular formula C22H28ClN3O5S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide
PubChem CID16678606
Molecular FormulaC22H28ClN3O5S2
Molecular Weight514.07 g/mol
Exact Mass513.12
IUPAC Name2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)NS(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O5S2/c1-17-14-25(10-11-26(17)33(30,31)16-18-6-4-3-5-7-18)15-20-12-21(23)9-8-19(20)13-22(27)24-32(2,28)29/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyIGJUZAULTLOTPT-KRWDZBQOSA-N
XLogP1.99
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide (CID 16678606) is 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide is C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)NS(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide?
The InChIKey is IGJUZAULTLOTPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN3O5S2/c1-17-14-25(10-11-26(17)33(30,31)16-18-6-4-3-5-7-18)15-20-12-21(23)9-8-19(20)13-22(27)24-32(2,28)29/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide?
2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide has a molecular weight of 514.07 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]methyl]-4-chlorophenyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 16678606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).