[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate

C25H24N2O5S — CID 68849323

IUPAC[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H24N2O5S/c1-25(2,3)17-9-12-19(13-10-17)33(30,31)27-18-11-14-21-20(15-18)22(16-7-5-4-6-8-16)23(26-21)32-24(28)29/h4-15,26-27H,1-3H3,(H,28,29)
InChIKeyKPEVYMXNXACDPF-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.99
Rot. Bonds5

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate (PubChem CID 68849323) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
PubChem CID68849323
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H24N2O5S/c1-25(2,3)17-9-12-19(13-10-17)33(30,31)27-18-11-14-21-20(15-18)22(16-7-5-4-6-8-16)23(26-21)32-24(28)29/h4-15,26-27H,1-3H3,(H,28,29)
InChIKeyKPEVYMXNXACDPF-UHFFFAOYSA-N
XLogP5.99
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
CID 68850374
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate
CID 68851500
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-benzylcarbamate
CID 68848009
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(2-hydroxypropyl)carbamate
CID 68849507
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-carbamoylphenyl)carbamate
CID 68849422
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate
CID 68848710
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-cyanophenyl)carbamate
CID 68849911
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(6-methyl-2-pyridinyl)carbamate
CID 68847536
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-pyridin-3-ylcarbamate
CID 68849123
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-quinolin-5-ylcarbamate
CID 68848078
[5-[(4-tert-butylphenyl)sulfamoyl]-3-phenyl-1H-indol-2-yl] N-(2-hydroxypropyl)carbamate
CID 69178515
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl] N-(2-hydroxyethyl)carbamate
CID 68851620

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate (CID 68849323) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)O)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is KPEVYMXNXACDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-25(2,3)17-9-12-19(13-10-17)33(30,31)27-18-11-14-21-20(15-18)22(16-7-5-4-6-8-16)23(26-21)32-24(28)29/h4-15,26-27H,1-3H3,(H,28,29).
What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate?
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 464.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).