(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide

C26H38N4O4S — CID 54580863

IUPAC(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C26H38N4O4S/c1-19-17-24(34-5)20(2)21(3)25(19)35(32,33)28-23(18-22-9-7-6-8-10-22)26(31)27-11-12-30-15-13-29(4)14-16-30/h6-10,17,23,28H,11-16,18H2,1-5H3,(H,27,31)/t23-/m0/s1
InChIKeyNGYJFOOPIYTQES-QHCPKHFHSA-N
MW502.68 g/mol
LogP1.87
Rot. Bonds10

About (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 54580863) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide
PubChem CID54580863
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C26H38N4O4S/c1-19-17-24(34-5)20(2)21(3)25(19)35(32,33)28-23(18-22-9-7-6-8-10-22)26(31)27-11-12-30-15-13-29(4)14-16-30/h6-10,17,23,28H,11-16,18H2,1-5H3,(H,27,31)/t23-/m0/s1
InChIKeyNGYJFOOPIYTQES-QHCPKHFHSA-N
XLogP1.87
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide (CID 54580863) is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCN(C)CC2)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide?
The InChIKey is NGYJFOOPIYTQES-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-19-17-24(34-5)20(2)21(3)25(19)35(32,33)28-23(18-22-9-7-6-8-10-22)26(31)27-11-12-30-15-13-29(4)14-16-30/h6-10,17,23,28H,11-16,18H2,1-5H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide?
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 502.68 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 54580863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).