(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H25Cl4N3O4S — CID 100701598

IUPAC(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-13(2)27-22(31)14(3)28(11-15-5-7-17(24)19(26)9-15)21(30)12-29(34(4,32)33)20-10-16(23)6-8-18(20)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,31)/t14-/m1/s1
InChIKeyJFTGQPCXLWUFIT-CQSZACIVSA-N
MW569.34 g/mol
LogP5.01
Rot. Bonds9

About (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100701598) has the molecular formula C22H25Cl4N3O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100701598
Molecular FormulaC22H25Cl4N3O4S
Molecular Weight569.34 g/mol
Exact Mass567.03
IUPAC Name(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-13(2)27-22(31)14(3)28(11-15-5-7-17(24)19(26)9-15)21(30)12-29(34(4,32)33)20-10-16(23)6-8-18(20)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,31)/t14-/m1/s1
InChIKeyJFTGQPCXLWUFIT-CQSZACIVSA-N
XLogP5.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132684505
2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132682243
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100587501
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125096797
N-butan-2-yl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132749535
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125102409
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690946
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519235
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078100
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691027
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100701504
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100700453

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100701598) is (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is JFTGQPCXLWUFIT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25Cl4N3O4S/c1-13(2)27-22(31)14(3)28(11-15-5-7-17(24)19(26)9-15)21(30)12-29(34(4,32)33)20-10-16(23)6-8-18(20)25/h5-10,13-14H,11-12H2,1-4H3,(H,27,31)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 569.34 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100701598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).