N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H37Cl2N3O5S — CID 133194010

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-14-9-6-10-15-26)46(43,44)28-20-18-27(45-4)19-21-28/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyMPLSLAJUAGESEW-UHFFFAOYSA-N
MW682.67 g/mol
LogP6.75
Rot. Bonds12

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133194010) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133194010
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-14-9-6-10-15-26)46(43,44)28-20-18-27(45-4)19-21-28/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyMPLSLAJUAGESEW-UHFFFAOYSA-N
XLogP6.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193903
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193908
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194025
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642274
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212430
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102474
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540916
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125081762
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193955
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125094359
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125089145

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133194010) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MPLSLAJUAGESEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-14-9-6-10-15-26)46(43,44)28-20-18-27(45-4)19-21-28/h5-21,32H,22-24H2,1-4H3,(H,38,42).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 682.67 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133194010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).