N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C22H18ClN5O2S2 — CID 18560317

IUPACN-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1C
InChIInChI=1S/C22H18ClN5O2S2/c1-13-7-8-16(11-14(13)2)32(29,30)22-21-25-20(24-12-15-5-3-4-6-17(15)23)19-18(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQUHXHFJZTPIHTR-UHFFFAOYSA-N
MW484.01 g/mol
LogP5.05
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18560317) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18560317
Molecular FormulaC22H18ClN5O2S2
Molecular Weight484.01 g/mol
Exact Mass483.06
IUPAC NameN-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1C
InChIInChI=1S/C22H18ClN5O2S2/c1-13-7-8-16(11-14(13)2)32(29,30)22-21-25-20(24-12-15-5-3-4-6-17(15)23)19-18(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQUHXHFJZTPIHTR-UHFFFAOYSA-N
XLogP5.05
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.01
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18560317) is N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The InChIKey is QUHXHFJZTPIHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c1-13-7-8-16(11-14(13)2)32(29,30)22-21-25-20(24-12-15-5-3-4-6-17(15)23)19-18(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 484.01 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-10-(3,4-dimethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 18560317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).