N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide

C22H22ClN3O2S — CID 4840478

IUPACN-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide
SMILESCC12CCC(c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4nc31)C2(C)C
InChIInChI=1S/C22H22ClN3O2S/c1-21(2)14-10-11-22(21,3)20-19(14)24-18-12-13(8-9-17(18)25-20)29(27,28)26-16-7-5-4-6-15(16)23/h4-9,12,14,26H,10-11H2,1-3H3
InChIKeyKTFVKGCMVQQZTP-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.26
Rot. Bonds3

About N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide

N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide (PubChem CID 4840478) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide
PubChem CID4840478
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide
SMILESCC12CCC(c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4nc31)C2(C)C
InChIInChI=1S/C22H22ClN3O2S/c1-21(2)14-10-11-22(21,3)20-19(14)24-18-12-13(8-9-17(18)25-20)29(27,28)26-16-7-5-4-6-15(16)23/h4-9,12,14,26H,10-11H2,1-3H3
InChIKeyKTFVKGCMVQQZTP-UHFFFAOYSA-N
XLogP5.26
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide?
The IUPAC name of N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide (CID 4840478) is N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide is CC12CCC(c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4nc31)C2(C)C.
What is the InChIKey of N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide?
The InChIKey is KTFVKGCMVQQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-21(2)14-10-11-22(21,3)20-19(14)24-18-12-13(8-9-17(18)25-20)29(27,28)26-16-7-5-4-6-15(16)23/h4-9,12,14,26H,10-11H2,1-3H3.
What are the key properties of N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide?
N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide has a molecular weight of 427.96 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-sulfonamide is sourced from PubChem (CID 4840478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).