N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide

C22H26N2O4S — CID 59495612

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
SMILESC#Cc1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C
InChIInChI=1S/C22H26N2O4S/c1-8-15-11-16(10-9-14(15)2)21(25)23-18-12-17(22(3,4)5)13-19(20(18)28-6)24-29(7,26)27/h1,9-13,24H,2-7H3,(H,23,25)
InChIKeyPCMGZKWLUFLMGP-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.91
Rot. Bonds5

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide (PubChem CID 59495612) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
PubChem CID59495612
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
SMILESC#Cc1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C
InChIInChI=1S/C22H26N2O4S/c1-8-15-11-16(10-9-14(15)2)21(25)23-18-12-17(22(3,4)5)13-19(20(18)28-6)24-29(7,26)27/h1,9-13,24H,2-7H3,(H,23,25)
InChIKeyPCMGZKWLUFLMGP-UHFFFAOYSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
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
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
3-[amino-(2-amino-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981
3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
3-[amino-[(Z)-2-amino-2-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide (CID 59495612) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide is C#Cc1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide?
The InChIKey is PCMGZKWLUFLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-8-15-11-16(10-9-14(15)2)21(25)23-18-12-17(22(3,4)5)13-19(20(18)28-6)24-29(7,26)27/h1,9-13,24H,2-7H3,(H,23,25).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide has a molecular weight of 414.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide is sourced from PubChem (CID 59495612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).