N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide

C31H32N2O6S2 — CID 102051292

IUPACN-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(-c2ccccc2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C31H32N2O6S2/c1-31(2,3)30(34)32-28-21-27(23-14-8-5-9-15-23)24(20-29(28)39-4)22-33(40(35,36)25-16-10-6-11-17-25)41(37,38)26-18-12-7-13-19-26/h5-21H,22H2,1-4H3,(H,32,34)
InChIKeyFMRMQZIPTUCXIO-UHFFFAOYSA-N
MW592.74 g/mol
LogP5.93
Rot. Bonds9

About N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide

N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide (PubChem CID 102051292) has the molecular formula C31H32N2O6S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide
PubChem CID102051292
Molecular FormulaC31H32N2O6S2
Molecular Weight592.74 g/mol
Exact Mass592.17
IUPAC NameN-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(-c2ccccc2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C31H32N2O6S2/c1-31(2,3)30(34)32-28-21-27(23-14-8-5-9-15-23)24(20-29(28)39-4)22-33(40(35,36)25-16-10-6-11-17-25)41(37,38)26-18-12-7-13-19-26/h5-21H,22H2,1-4H3,(H,32,34)
InChIKeyFMRMQZIPTUCXIO-UHFFFAOYSA-N
XLogP5.93
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-N-[(2-methoxy-5-phenylphenyl)methyl]benzenesulfonamide
CID 135064174
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-phenylphenyl)acetamide
CID 126123999
N-[3-[[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpropanamide
CID 24662396
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 8838647
1-(4,5-dimethoxy-2-phenylphenyl)-N,N-dimethylmethanamine
CID 162400127
N-[3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33168312
2-(2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 9080600
tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654417
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 51343549
2-[benzenesulfonyl(cyclohexyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1331504
N-[5-(hydrazinecarbonyl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 15509074
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 2565728

Frequently Asked Questions

What is the IUPAC name of N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide (CID 102051292) is N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide is COc1cc(CN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(-c2ccccc2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide?
The InChIKey is FMRMQZIPTUCXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6S2/c1-31(2,3)30(34)32-28-21-27(23-14-8-5-9-15-23)24(20-29(28)39-4)22-33(40(35,36)25-16-10-6-11-17-25)41(37,38)26-18-12-7-13-19-26/h5-21H,22H2,1-4H3,(H,32,34).
What are the key properties of N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide?
N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide has a molecular weight of 592.74 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[bis(benzenesulfonyl)amino]methyl]-2-methoxy-5-phenylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 102051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).