(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide

C33H44N4O4S — CID 54586924

IUPAC(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C33H44N4O4S/c1-25-23-30(41-5)26(2)27(3)32(25)42(39,40)34-31(29-15-10-7-11-16-29)33(38)37(24-28-13-8-6-9-14-28)18-12-17-36-21-19-35(4)20-22-36/h6-11,13-16,23,31,34H,12,17-22,24H2,1-5H3/t31-/m0/s1
InChIKeyXEPZFPHEEDVGBI-HKBQPEDESA-N
MW592.81 g/mol
LogP4.31
Rot. Bonds12

About (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide

(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide (PubChem CID 54586924) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
PubChem CID54586924
Molecular FormulaC33H44N4O4S
Molecular Weight592.81 g/mol
Exact Mass592.31
IUPAC Name(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C33H44N4O4S/c1-25-23-30(41-5)26(2)27(3)32(25)42(39,40)34-31(29-15-10-7-11-16-29)33(38)37(24-28-13-8-6-9-14-28)18-12-17-36-21-19-35(4)20-22-36/h6-11,13-16,23,31,34H,12,17-22,24H2,1-5H3/t31-/m0/s1
InChIKeyXEPZFPHEEDVGBI-HKBQPEDESA-N
XLogP4.31
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide (CID 54586924) is (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide is COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c2ccccc2)c(C)c1C.
What is the InChIKey of (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide?
The InChIKey is XEPZFPHEEDVGBI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-25-23-30(41-5)26(2)27(3)32(25)42(39,40)34-31(29-15-10-7-11-16-29)33(38)37(24-28-13-8-6-9-14-28)18-12-17-36-21-19-35(4)20-22-36/h6-11,13-16,23,31,34H,12,17-22,24H2,1-5H3/t31-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide?
(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide has a molecular weight of 592.81 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide is sourced from PubChem (CID 54586924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).