(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C22H27ClFN3O4S — CID 100672233

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27ClFN3O4S/c1-15(2)25-22(29)16(3)26(13-17-7-5-6-8-20(17)23)21(28)14-27(32(4,30)31)19-11-9-18(24)10-12-19/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyRMIQKSMDBDRJSJ-INIZCTEOSA-N
MW483.99 g/mol
LogP3.19
Rot. Bonds9

About (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100672233) has the molecular formula C22H27ClFN3O4S and a molecular weight of 483.99 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100672233
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H27ClFN3O4S/c1-15(2)25-22(29)16(3)26(13-17-7-5-6-8-20(17)23)21(28)14-27(32(4,30)31)19-11-9-18(24)10-12-19/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyRMIQKSMDBDRJSJ-INIZCTEOSA-N
XLogP3.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133199156
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132946647
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055466
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132684008
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100671927
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132945690
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100675447
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679936
(2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100673656
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100675040
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100671808
N-butan-2-yl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132734168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100672233) is (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is RMIQKSMDBDRJSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S/c1-15(2)25-22(29)16(3)26(13-17-7-5-6-8-20(17)23)21(28)14-27(32(4,30)31)19-11-9-18(24)10-12-19/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 483.99 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100672233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).