(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H36FN3O4S — CID 125068026

IUPAC(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c2ccccc2F)cc1
InChIInChI=1S/C30H36FN3O4S/c1-21(2)18-32-30(36)24(5)33(19-25-11-7-6-10-23(25)4)29(35)20-34(28-13-9-8-12-27(28)31)39(37,38)26-16-14-22(3)15-17-26/h6-17,21,24H,18-20H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyDQPDUZJCSBZUTQ-XMMPIXPASA-N
MW553.70 g/mol
LogP4.83
Rot. Bonds11

About (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125068026) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125068026
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c2ccccc2F)cc1
InChIInChI=1S/C30H36FN3O4S/c1-21(2)18-32-30(36)24(5)33(19-25-11-7-6-10-23(25)4)29(35)20-34(28-13-9-8-12-27(28)31)39(37,38)26-16-14-22(3)15-17-26/h6-17,21,24H,18-20H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyDQPDUZJCSBZUTQ-XMMPIXPASA-N
XLogP4.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100721748
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132735964
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739309
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739320
(2S)-2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732737
(2R)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070126
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205179
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683888
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100735913
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125089730
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
CID 132732542
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125068026) is (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)c2ccccc2F)cc1.
What is the InChIKey of (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is DQPDUZJCSBZUTQ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-21(2)18-32-30(36)24(5)33(19-25-11-7-6-10-23(25)4)29(35)20-34(28-13-9-8-12-27(28)31)39(37,38)26-16-14-22(3)15-17-26/h6-17,21,24H,18-20H2,1-5H3,(H,32,36)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 553.70 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125068026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).