(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide

C25H24ClN5O3S — CID 142656074

IUPAC(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide
SMILES[H]/N=C/c1c(N)cccc1C[C@H](Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)C(=O)N(C)S(C)(=O)=O
InChIInChI=1S/C25H24ClN5O3S/c1-31(35(2,33)34)25(32)24(13-17-4-3-5-23(29)22(17)15-28)30-20-9-6-16(7-10-20)21-11-8-19(26)12-18(21)14-27/h3-12,15,24,28,30H,13,29H2,1-2H3/b28-15+/t24-/m0/s1
InChIKeyICLVEIMCGSRAJK-GCFUEJLLSA-N
MW510.02 g/mol
LogP3.90
Rot. Bonds8

About (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide

(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide (PubChem CID 142656074) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide
PubChem CID142656074
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC Name(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide
SMILES[H]/N=C/c1c(N)cccc1C[C@H](Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)C(=O)N(C)S(C)(=O)=O
InChIInChI=1S/C25H24ClN5O3S/c1-31(35(2,33)34)25(32)24(13-17-4-3-5-23(29)22(17)15-28)30-20-9-6-16(7-10-20)21-11-8-19(26)12-18(21)14-27/h3-12,15,24,28,30H,13,29H2,1-2H3/b28-15+/t24-/m0/s1
InChIKeyICLVEIMCGSRAJK-GCFUEJLLSA-N
XLogP3.90
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide?
The IUPAC name of (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide (CID 142656074) is (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide?
The canonical SMILES for (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide is [H]/N=C/c1c(N)cccc1C[C@H](Nc1ccc(-c2ccc(Cl)cc2C#N)cc1)C(=O)N(C)S(C)(=O)=O.
What is the InChIKey of (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide?
The InChIKey is ICLVEIMCGSRAJK-GCFUEJLLSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-31(35(2,33)34)25(32)24(13-17-4-3-5-23(29)22(17)15-28)30-20-9-6-16(7-10-20)21-11-8-19(26)12-18(21)14-27/h3-12,15,24,28,30H,13,29H2,1-2H3/b28-15+/t24-/m0/s1.
What are the key properties of (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide?
(2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide has a molecular weight of 510.02 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-amino-2-methanimidoylphenyl)-2-[4-(4-chloro-2-cyanophenyl)anilino]-N-methyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 142656074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).