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

C27H40N4O4S — CID 54580874

IUPAC(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C27H40N4O4S/c1-20-18-25(35-5)21(2)22(3)26(20)36(33,34)29-24(19-23-10-7-6-8-11-23)27(32)28-12-9-13-31-16-14-30(4)15-17-31/h6-8,10-11,18,24,29H,9,12-17,19H2,1-5H3,(H,28,32)/t24-/m0/s1
InChIKeyOQXDJAIBJBOXEG-DEOSSOPVSA-N
MW516.71 g/mol
LogP2.26
Rot. Bonds11

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

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (PubChem CID 54580874) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
PubChem CID54580874
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C27H40N4O4S/c1-20-18-25(35-5)21(2)22(3)26(20)36(33,34)29-24(19-23-10-7-6-8-11-23)27(32)28-12-9-13-31-16-14-30(4)15-17-31/h6-8,10-11,18,24,29H,9,12-17,19H2,1-5H3,(H,28,32)/t24-/m0/s1
InChIKeyOQXDJAIBJBOXEG-DEOSSOPVSA-N
XLogP2.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (CID 54580874) is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The InChIKey is OQXDJAIBJBOXEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-20-18-25(35-5)21(2)22(3)26(20)36(33,34)29-24(19-23-10-7-6-8-11-23)27(32)28-12-9-13-31-16-14-30(4)15-17-31/h6-8,10-11,18,24,29H,9,12-17,19H2,1-5H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 516.71 g/mol, XLogP of 2.26, 11 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-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 54580874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).