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

C24H35N3O4S — CID 54586756

IUPAC(2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(C)c1C
InChIInChI=1S/C24H35N3O4S/c1-17-15-22(31-6)18(2)19(3)23(17)32(29,30)26-21(16-20-11-8-7-9-12-20)24(28)25-13-10-14-27(4)5/h7-9,11-12,15,21,26H,10,13-14,16H2,1-6H3,(H,25,28)/t21-/m0/s1
InChIKeyVYTGZTHGKWQSCL-NRFANRHFSA-N
MW461.63 g/mol
LogP2.58
Rot. Bonds11

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

(2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 54586756) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID54586756
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name(2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(C)c1C
InChIInChI=1S/C24H35N3O4S/c1-17-15-22(31-6)18(2)19(3)23(17)32(29,30)26-21(16-20-11-8-7-9-12-20)24(28)25-13-10-14-27(4)5/h7-9,11-12,15,21,26H,10,13-14,16H2,1-6H3,(H,25,28)/t21-/m0/s1
InChIKeyVYTGZTHGKWQSCL-NRFANRHFSA-N
XLogP2.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide (CID 54586756) is (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(C)c1C.
What is the InChIKey of (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is VYTGZTHGKWQSCL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-17-15-22(31-6)18(2)19(3)23(17)32(29,30)26-21(16-20-11-8-7-9-12-20)24(28)25-13-10-14-27(4)5/h7-9,11-12,15,21,26H,10,13-14,16H2,1-6H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 461.63 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(dimethylamino)propyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 54586756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).