N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

C21H28ClN5O4S — CID 118946540

IUPACN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C21H28ClN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+
InChIKeyFRTPJULZEDFZCM-MQVJKMGUSA-N
MW482.01 g/mol
LogP1.23
Rot. Bonds4

About N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 118946540) has the molecular formula C21H28ClN5O4S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID118946540
Molecular FormulaC21H28ClN5O4S
Molecular Weight482.01 g/mol
Exact Mass481.16
IUPAC NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1
InChIInChI=1S/C21H28ClN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+
InChIKeyFRTPJULZEDFZCM-MQVJKMGUSA-N
XLogP1.23
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (CID 118946540) is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide is NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1.
What is the InChIKey of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is FRTPJULZEDFZCM-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H28ClN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+.
What are the key properties of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 118946540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).