N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide

C24H22ClN3O5S — CID 91448686

IUPACN-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
SMILESC[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C24H22ClN3O5S/c1-23-12-18(27-34(30,31)16-5-3-2-4-6-16)24(33-23)9-10-32-22-20(24)19(23)21(29)28(22)15-8-7-14(13-26)17(25)11-15/h2-8,11,18-20,22,27H,9-10,12H2,1H3/t18-,19-,20+,22+,23-,24+/m1/s1
InChIKeyXRSIOQOJAXWQCK-FKTVXPQWSA-N
MW499.98 g/mol
LogP2.82
Rot. Bonds4

About N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide

N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide (PubChem CID 91448686) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
PubChem CID91448686
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC NameN-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
SMILESC[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C24H22ClN3O5S/c1-23-12-18(27-34(30,31)16-5-3-2-4-6-16)24(33-23)9-10-32-22-20(24)19(23)21(29)28(22)15-8-7-14(13-26)17(25)11-15/h2-8,11,18-20,22,27H,9-10,12H2,1H3/t18-,19-,20+,22+,23-,24+/m1/s1
InChIKeyXRSIOQOJAXWQCK-FKTVXPQWSA-N
XLogP2.82
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide (CID 91448686) is N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide is C[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2.
What is the InChIKey of N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide?
The InChIKey is XRSIOQOJAXWQCK-FKTVXPQWSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-23-12-18(27-34(30,31)16-5-3-2-4-6-16)24(33-23)9-10-32-22-20(24)19(23)21(29)28(22)15-8-7-14(13-26)17(25)11-15/h2-8,11,18-20,22,27H,9-10,12H2,1H3/t18-,19-,20+,22+,23-,24+/m1/s1.
What are the key properties of N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide?
N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide is sourced from PubChem (CID 91448686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).