N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide

C27H31FN2O5S — CID 67217582

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H31FN2O5S/c1-17-21(28)12-19(13-24(17)35-16-18-10-8-7-9-11-18)26(31)29-22-14-20(27(2,3)4)15-23(25(22)34-5)30-36(6,32)33/h7-15,30H,16H2,1-6H3,(H,29,31)
InChIKeyAMPOWHGGXDHMMA-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.64
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide (PubChem CID 67217582) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
PubChem CID67217582
Molecular FormulaC27H31FN2O5S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H31FN2O5S/c1-17-21(28)12-19(13-24(17)35-16-18-10-8-7-9-11-18)26(31)29-22-14-20(27(2,3)4)15-23(25(22)34-5)30-36(6,32)33/h7-15,30H,16H2,1-6H3,(H,29,31)
InChIKeyAMPOWHGGXDHMMA-UHFFFAOYSA-N
XLogP5.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
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
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid
CID 121255533
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-2-oxoacetyl]naphthalen-1-yl]oxyethyl-trimethylazanium
CID 127030284
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide
CID 91293116

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide (CID 67217582) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide is COc1c(NC(=O)c2cc(F)c(C)c(OCc3ccccc3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide?
The InChIKey is AMPOWHGGXDHMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-17-21(28)12-19(13-24(17)35-16-18-10-8-7-9-11-18)26(31)29-22-14-20(27(2,3)4)15-23(25(22)34-5)30-36(6,32)33/h7-15,30H,16H2,1-6H3,(H,29,31).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide has a molecular weight of 514.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide is sourced from PubChem (CID 67217582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).