(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

C29H33ClFN3O5S — CID 125092703

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-9-10-14-24(21)31)27(35)19-34(25-17-22(30)15-16-26(25)39-5)40(37,38)23-12-7-6-8-13-23/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyATAKBNFMEFQQRB-HXUWFJFHSA-N
MW590.12 g/mol
LogP5.01
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125092703) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125092703
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-9-10-14-24(21)31)27(35)19-34(25-17-22(30)15-16-26(25)39-5)40(37,38)23-12-7-6-8-13-23/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyATAKBNFMEFQQRB-HXUWFJFHSA-N
XLogP5.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125109021
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125085608
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091400
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146155
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145540
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100624948
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125108057
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507803
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100623351
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132747304
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 125092703) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is ATAKBNFMEFQQRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-9-10-14-24(21)31)27(35)19-34(25-17-22(30)15-16-26(25)39-5)40(37,38)23-12-7-6-8-13-23/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 590.12 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).