2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H34Cl3N3O5S — CID 132751779

IUPAC2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O5S/c1-6-23(26(34)30-17(2)3)31(16-19-20(27)9-7-10-21(19)28)25(33)11-8-14-32(38(5,35)36)18-12-13-24(37-4)22(29)15-18/h7,9-10,12-13,15,17,23H,6,8,11,14,16H2,1-5H3,(H,30,34)
InChIKeyTUEATPFVZMDULR-UHFFFAOYSA-N
MW607.00 g/mol
LogP5.53
Rot. Bonds13

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132751779) has the molecular formula C26H34Cl3N3O5S and a molecular weight of 607.00 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132751779
Molecular FormulaC26H34Cl3N3O5S
Molecular Weight607.00 g/mol
Exact Mass605.13
IUPAC Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O5S/c1-6-23(26(34)30-17(2)3)31(16-19-20(27)9-7-10-21(19)28)25(33)11-8-14-32(38(5,35)36)18-12-13-24(37-4)22(29)15-18/h7,9-10,12-13,15,17,23H,6,8,11,14,16H2,1-5H3,(H,30,34)
InChIKeyTUEATPFVZMDULR-UHFFFAOYSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132688832
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080416
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125088681
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741864
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741874
N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132743140
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100683287
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204385
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100741637
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132757743
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133154391
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100548890

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132751779) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is TUEATPFVZMDULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3N3O5S/c1-6-23(26(34)30-17(2)3)31(16-19-20(27)9-7-10-21(19)28)25(33)11-8-14-32(38(5,35)36)18-12-13-24(37-4)22(29)15-18/h7,9-10,12-13,15,17,23H,6,8,11,14,16H2,1-5H3,(H,30,34).
What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 607.00 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132751779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).