N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide

C21H26N4O6S — CID 89175268

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(N(O)O)c3[nH]2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C21H26N4O6S/c1-21(2,3)13-10-14(19(31-4)15(11-13)24-32(5,29)30)23-20(26)16-9-12-7-6-8-17(25(27)28)18(12)22-16/h6-11,22,24,27-28H,1-5H3,(H,23,26)
InChIKeySZGBAYNYJIIHQB-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.68
Rot. Bonds6

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide (PubChem CID 89175268) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide
PubChem CID89175268
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(N(O)O)c3[nH]2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C21H26N4O6S/c1-21(2,3)13-10-14(19(31-4)15(11-13)24-32(5,29)30)23-20(26)16-9-12-7-6-8-17(25(27)28)18(12)22-16/h6-11,22,24,27-28H,1-5H3,(H,23,26)
InChIKeySZGBAYNYJIIHQB-UHFFFAOYSA-N
XLogP3.68
TPSA143.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate
CID 68532295
tert-butyl 3-[4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 66985896
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
CID 10414278
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
bis(7-benzamido-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide);N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]pyridine-2-carboxamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]quinoxaline-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(methylamino)-1-benzothiophene-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-methyl-1H-indole-2-carboxamide
CID 159836697
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110859
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide (CID 89175268) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(N(O)O)c3[nH]2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide?
The InChIKey is SZGBAYNYJIIHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-21(2,3)13-10-14(19(31-4)15(11-13)24-32(5,29)30)23-20(26)16-9-12-7-6-8-17(25(27)28)18(12)22-16/h6-11,22,24,27-28H,1-5H3,(H,23,26).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 89175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).