(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid

C27H26F3N5O7S2 — CID 159137740

IUPAC(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(C(=O)[C@H](Cc1cccc(C=NN)c1)Nc1ccc(-c2ccccc2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N5O5S2.C2HF3O2/c1-36(32,33)30(37(2,34)35)25(31)24(15-18-6-5-7-19(14-18)17-28-27)29-22-12-10-20(11-13-22)23-9-4-3-8-21(23)16-26;3-2(4,5)1(6)7/h3-14,17,24,29H,15,27H2,1-2H3;(H,6,7)/t24-;/m0./s1
InChIKeyKHSDBIFDNTWXFT-JIDHJSLPSA-N
MW653.66 g/mol
LogP2.92
Rot. Bonds9

About (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 159137740) has the molecular formula C27H26F3N5O7S2 and a molecular weight of 653.66 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID159137740
Molecular FormulaC27H26F3N5O7S2
Molecular Weight653.66 g/mol
Exact Mass653.12
IUPAC Name(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(C(=O)[C@H](Cc1cccc(C=NN)c1)Nc1ccc(-c2ccccc2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N5O5S2.C2HF3O2/c1-36(32,33)30(37(2,34)35)25(31)24(15-18-6-5-7-19(14-18)17-28-27)29-22-12-10-20(11-13-22)23-9-4-3-8-21(23)16-26;3-2(4,5)1(6)7/h3-14,17,24,29H,15,27H2,1-2H3;(H,6,7)/t24-;/m0./s1
InChIKeyKHSDBIFDNTWXFT-JIDHJSLPSA-N
XLogP2.92
TPSA200.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.66
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid (CID 159137740) is (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N(C(=O)[C@H](Cc1cccc(C=NN)c1)Nc1ccc(-c2ccccc2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KHSDBIFDNTWXFT-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H25N5O5S2.C2HF3O2/c1-36(32,33)30(37(2,34)35)25(31)24(15-18-6-5-7-19(14-18)17-28-27)29-22-12-10-20(11-13-22)23-9-4-3-8-21(23)16-26;3-2(4,5)1(6)7/h3-14,17,24,29H,15,27H2,1-2H3;(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 653.66 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).