(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C26H27ClFN3O5S — CID 100628145

IUPAC(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H27ClFN3O5S/c1-18(26(33)29-2)30(16-19-7-4-5-10-24(19)28)25(32)17-31(21-9-6-8-20(27)15-21)37(34,35)23-13-11-22(36-3)12-14-23/h4-15,18H,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyRDQGXKVVIRIOBS-GOSISDBHSA-N
MW548.04 g/mol
LogP3.85
Rot. Bonds10

About (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100628145) has the molecular formula C26H27ClFN3O5S and a molecular weight of 548.04 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100628145
Molecular FormulaC26H27ClFN3O5S
Molecular Weight548.04 g/mol
Exact Mass547.13
IUPAC Name(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H27ClFN3O5S/c1-18(26(33)29-2)30(16-19-7-4-5-10-24(19)28)25(32)17-31(21-9-6-8-20(27)15-21)37(34,35)23-13-11-22(36-3)12-14-23/h4-15,18H,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyRDQGXKVVIRIOBS-GOSISDBHSA-N
XLogP3.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132626552
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100627417
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132631222
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132623967
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174818
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132621062
2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132623105
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100627375
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100629045
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100627687
(2S)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100509599
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047471

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100628145) is (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is RDQGXKVVIRIOBS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S/c1-18(26(33)29-2)30(16-19-7-4-5-10-24(19)28)25(32)17-31(21-9-6-8-20(27)15-21)37(34,35)23-13-11-22(36-3)12-14-23/h4-15,18H,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 548.04 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100628145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).