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

C34H46N4O4S — CID 54583238

IUPAC(2S)-N-benzyl-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)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H46N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h6-11,13-16,23,31,35H,12,17-22,24-25H2,1-5H3/t31-/m0/s1
InChIKeyHCNMECLUINAZJI-HKBQPEDESA-N
MW606.83 g/mol
LogP4.18
Rot. Bonds13

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

(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (PubChem CID 54583238) has the molecular formula C34H46N4O4S and a molecular weight of 606.83 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
PubChem CID54583238
Molecular FormulaC34H46N4O4S
Molecular Weight606.83 g/mol
Exact Mass606.32
IUPAC Name(2S)-N-benzyl-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)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H46N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h6-11,13-16,23,31,35H,12,17-22,24-25H2,1-5H3/t31-/m0/s1
InChIKeyHCNMECLUINAZJI-HKBQPEDESA-N
XLogP4.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.83
LogP ≤ 54.18
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]-3-phenylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide (CID 54583238) is (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-benzyl-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)N(CCCN2CCN(C)CC2)Cc2ccccc2)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]-3-phenylpropanamide?
The InChIKey is HCNMECLUINAZJI-HKBQPEDESA-N. The full InChI is InChI=1S/C34H46N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h6-11,13-16,23,31,35H,12,17-22,24-25H2,1-5H3/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]-3-phenylpropanamide?
(2S)-N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 606.83 g/mol, XLogP of 4.18, 13 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]-3-phenylpropanamide is sourced from PubChem (CID 54583238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).