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

C28H34ClN5O4S — CID 118946368

IUPACN-[(1S,5R)-8-[4-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21?,22-,23+
InChIKeySSDPURPCLGSTBN-NOTZXAQLSA-N
MW572.13 g/mol
LogP3.06
Rot. Bonds7

About N-[(1S,5R)-8-[4-(benzylamino)piperidin-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-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 118946368) has the molecular formula C28H34ClN5O4S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-[(1S,5R)-8-[4-(benzylamino)piperidin-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-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID118946368
Molecular FormulaC28H34ClN5O4S
Molecular Weight572.13 g/mol
Exact Mass571.20
IUPAC NameN-[(1S,5R)-8-[4-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21?,22-,23+
InChIKeySSDPURPCLGSTBN-NOTZXAQLSA-N
XLogP3.06
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[4-(benzylamino)piperidin-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-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide (CID 118946368) is N-[(1S,5R)-8-[4-(benzylamino)piperidin-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-(benzylamino)piperidin-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-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide is O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1.
What is the InChIKey of N-[(1S,5R)-8-[4-(benzylamino)piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-chloro-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is SSDPURPCLGSTBN-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21?,22-,23+.
What are the key properties of N-[(1S,5R)-8-[4-(benzylamino)piperidin-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-(benzylamino)piperidin-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 572.13 g/mol, XLogP of 3.06, 7 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-(benzylamino)piperidin-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 118946368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).