2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C30H35Cl2N3O4S — CID 132751273

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-6-22(4)33-30(37)23(5)34(18-24-12-13-27(31)28(32)17-24)29(36)19-35(25-15-20(2)14-21(3)16-25)40(38,39)26-10-8-7-9-11-26/h7-17,22-23H,6,18-19H2,1-5H3,(H,33,37)
InChIKeyBHTSTDLQLDYVBI-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.14
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132751273) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132751273
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-6-22(4)33-30(37)23(5)34(18-24-12-13-27(31)28(32)17-24)29(36)19-35(25-15-20(2)14-21(3)16-25)40(38,39)26-10-8-7-9-11-26/h7-17,22-23H,6,18-19H2,1-5H3,(H,33,37)
InChIKeyBHTSTDLQLDYVBI-UHFFFAOYSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101669
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100727067
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125077074
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125070366
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125086452
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100542299
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132753618
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132759458
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100584836
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100584874
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226448
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101099

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132751273) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is BHTSTDLQLDYVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-6-22(4)33-30(37)23(5)34(18-24-12-13-27(31)28(32)17-24)29(36)19-35(25-15-20(2)14-21(3)16-25)40(38,39)26-10-8-7-9-11-26/h7-17,22-23H,6,18-19H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132751273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).