2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C31H36BrCl2N3O5S — CID 132759551

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H36BrCl2N3O5S/c1-6-28(31(39)35-17-20(2)3)36(18-22-9-10-23(33)15-27(22)34)30(38)19-37(24-11-7-21(4)8-12-24)43(40,41)25-13-14-29(42-5)26(32)16-25/h7-16,20,28H,6,17-19H2,1-5H3,(H,35,39)
InChIKeyBBIAOHANNBRNTE-UHFFFAOYSA-N
MW713.52 g/mol
LogP6.85
Rot. Bonds13

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132759551) has the molecular formula C31H36BrCl2N3O5S and a molecular weight of 713.52 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132759551
Molecular FormulaC31H36BrCl2N3O5S
Molecular Weight713.52 g/mol
Exact Mass711.09
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H36BrCl2N3O5S/c1-6-28(31(39)35-17-20(2)3)36(18-22-9-10-23(33)15-27(22)34)30(38)19-37(24-11-7-21(4)8-12-24)43(40,41)25-13-14-29(42-5)26(32)16-25/h7-16,20,28H,6,17-19H2,1-5H3,(H,35,39)
InChIKeyBBIAOHANNBRNTE-UHFFFAOYSA-N
XLogP6.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.52
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698727
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132758035
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071926
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067182
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132757307
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111551
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573821
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755764
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697374
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132695919
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125105957
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132758441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132759551) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is BBIAOHANNBRNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrCl2N3O5S/c1-6-28(31(39)35-17-20(2)3)36(18-22-9-10-23(33)15-27(22)34)30(38)19-37(24-11-7-21(4)8-12-24)43(40,41)25-13-14-29(42-5)26(32)16-25/h7-16,20,28H,6,17-19H2,1-5H3,(H,35,39).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 713.52 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132759551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).