N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

C22H30N4O4S — CID 127046939

IUPACN-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIInChI=1S/C22H30N4O4S/c23-15-2-6-19(7-3-15)31(29,30)26-17-4-5-18(26)12-16(11-17)24-22(28)13-1-8-20-14(9-13)10-21(27)25-20/h1,8-9,15-19H,2-7,10-12,23H2,(H,24,28)(H,25,27)/t15?,16?,17-,18+,19?
InChIKeyGDKZBXGJKICJEC-PNIOZXJOSA-N
MW446.57 g/mol
LogP1.51
Rot. Bonds4

About N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127046939) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127046939
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIInChI=1S/C22H30N4O4S/c23-15-2-6-19(7-3-15)31(29,30)26-17-4-5-18(26)12-16(11-17)24-22(28)13-1-8-20-14(9-13)10-21(27)25-20/h1,8-9,15-19H,2-7,10-12,23H2,(H,24,28)(H,25,27)/t15?,16?,17-,18+,19?
InChIKeyGDKZBXGJKICJEC-PNIOZXJOSA-N
XLogP1.51
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127046939) is N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is NC1CCC(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1.
What is the InChIKey of N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is GDKZBXGJKICJEC-PNIOZXJOSA-N. The full InChI is InChI=1S/C22H30N4O4S/c23-15-2-6-19(7-3-15)31(29,30)26-17-4-5-18(26)12-16(11-17)24-22(28)13-1-8-20-14(9-13)10-21(27)25-20/h1,8-9,15-19H,2-7,10-12,23H2,(H,24,28)(H,25,27)/t15?,16?,17-,18+,19?.
What are the key properties of N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(4-aminocyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127046939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).