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

C28H42N4O4S — CID 54587779

IUPAC(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C28H42N4O4S/c1-21-19-26(36-6)22(2)23(3)27(21)37(34,35)29-25(20-24-11-8-7-9-12-24)28(33)31(5)13-10-14-32-17-15-30(4)16-18-32/h7-9,11-12,19,25,29H,10,13-18,20H2,1-6H3/t25-/m0/s1
InChIKeyMGMISNXERNNMPS-VWLOTQADSA-N
MW530.74 g/mol
LogP2.61
Rot. Bonds11

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

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (PubChem CID 54587779) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
PubChem CID54587779
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCN2CCN(C)CC2)c(C)c1C
InChIInChI=1S/C28H42N4O4S/c1-21-19-26(36-6)22(2)23(3)27(21)37(34,35)29-25(20-24-11-8-7-9-12-24)28(33)31(5)13-10-14-32-17-15-30(4)16-18-32/h7-9,11-12,19,25,29H,10,13-18,20H2,1-6H3/t25-/m0/s1
InChIKeyMGMISNXERNNMPS-VWLOTQADSA-N
XLogP2.61
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (CID 54587779) is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-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-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCN2CCN(C)CC2)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The InChIKey is MGMISNXERNNMPS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-21-19-26(36-6)22(2)23(3)27(21)37(34,35)29-25(20-24-11-8-7-9-12-24)28(33)31(5)13-10-14-32-17-15-30(4)16-18-32/h7-9,11-12,19,25,29H,10,13-18,20H2,1-6H3/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 530.74 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 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-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 54587779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).