N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide

C21H27N3O6S — CID 21079206

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
SMILESCOc1c(NC(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-12-8-14(9-18(13(12)2)24(26)27)20(25)22-16-10-15(21(3,4)5)11-17(19(16)30-6)23-31(7,28)29/h8-11,23H,1-7H3,(H,22,25)
InChIKeyHRSAVGBBYYPWNX-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.14
Rot. Bonds6

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide (PubChem CID 21079206) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
PubChem CID21079206
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
SMILESCOc1c(NC(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-12-8-14(9-18(13(12)2)24(26)27)20(25)22-16-10-15(21(3,4)5)11-17(19(16)30-6)23-31(7,28)29/h8-11,23H,1-7H3,(H,22,25)
InChIKeyHRSAVGBBYYPWNX-UHFFFAOYSA-N
XLogP4.14
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 131984966
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
CID 159702940
ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate
CID 142903911
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
N-(4-methoxy-3,5-dinitrophenyl)-3,4-dimethylbenzamide
CID 17050362
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamic acid
CID 121268660
2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide
CID 69399643

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide (CID 21079206) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide is COc1c(NC(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide?
The InChIKey is HRSAVGBBYYPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-12-8-14(9-18(13(12)2)24(26)27)20(25)22-16-10-15(21(3,4)5)11-17(19(16)30-6)23-31(7,28)29/h8-11,23H,1-7H3,(H,22,25).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide is sourced from PubChem (CID 21079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).