N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H35Cl2N3O6S — CID 132756125

IUPACN-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35Cl2N3O6S/c1-6-20(2)33-30(37)21(3)34(18-24-25(31)13-10-14-26(24)32)29(36)19-35(22-11-8-7-9-12-22)42(38,39)23-15-16-27(40-4)28(17-23)41-5/h7-17,20-21H,6,18-19H2,1-5H3,(H,33,37)
InChIKeyCKRRBZAEUDGSGW-UHFFFAOYSA-N
MW636.60 g/mol
LogP5.54
Rot. Bonds13

About N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132756125) has the molecular formula C30H35Cl2N3O6S and a molecular weight of 636.60 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132756125
Molecular FormulaC30H35Cl2N3O6S
Molecular Weight636.60 g/mol
Exact Mass635.16
IUPAC NameN-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H35Cl2N3O6S/c1-6-20(2)33-30(37)21(3)34(18-24-25(31)13-10-14-26(24)32)29(36)19-35(22-11-8-7-9-12-22)42(38,39)23-15-16-27(40-4)28(17-23)41-5/h7-17,20-21H,6,18-19H2,1-5H3,(H,33,37)
InChIKeyCKRRBZAEUDGSGW-UHFFFAOYSA-N
XLogP5.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 125069704
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103321
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100587440
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095259
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100553518
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094232
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125096403
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754004
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132693859
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100673184
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125111514
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 100553631

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132756125) is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is CKRRBZAEUDGSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O6S/c1-6-20(2)33-30(37)21(3)34(18-24-25(31)13-10-14-26(24)32)29(36)19-35(22-11-8-7-9-12-22)42(38,39)23-15-16-27(40-4)28(17-23)41-5/h7-17,20-21H,6,18-19H2,1-5H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 636.60 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132756125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).