(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H26Cl3N3O4S — CID 100710406

IUPAC(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)28(12-18-19(24)6-5-7-20(18)25)21(29)13-27(4)33(31,32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1
InChIKeyMDJBBUWIGSUKJZ-OAHLLOKOSA-N
MW534.89 g/mol
LogP4.21
Rot. Bonds9

About (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100710406) has the molecular formula C22H26Cl3N3O4S and a molecular weight of 534.89 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100710406
Molecular FormulaC22H26Cl3N3O4S
Molecular Weight534.89 g/mol
Exact Mass533.07
IUPAC Name(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)28(12-18-19(24)6-5-7-20(18)25)21(29)13-27(4)33(31,32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1
InChIKeyMDJBBUWIGSUKJZ-OAHLLOKOSA-N
XLogP4.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132682193
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697668
(2S)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100703874
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132944750
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125106388
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677564
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697263
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685164
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684573
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045520
2-[(2,6-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 132683410
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102740

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100710406) is (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MDJBBUWIGSUKJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26Cl3N3O4S/c1-14(2)26-22(30)15(3)28(12-18-19(24)6-5-7-20(18)25)21(29)13-27(4)33(31,32)17-10-8-16(23)9-11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 534.89 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100710406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).