(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine

C19H22N6O2S — CID 164575240

IUPAC(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine
SMILESCC[C@H](CN)Nn1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C19H22N6O2S/c1-3-14(10-20)23-24-12-22-17-11-21-19-16(18(17)24)8-9-25(19)28(26,27)15-6-4-13(2)5-7-15/h4-9,11-12,14,23H,3,10,20H2,1-2H3/t14-/m1/s1
InChIKeyHCTKDIIHPJGZQL-CQSZACIVSA-N
MW398.49 g/mol
LogP2.21
Rot. Bonds6

About (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine

(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine (PubChem CID 164575240) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine
PubChem CID164575240
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine
SMILESCC[C@H](CN)Nn1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C19H22N6O2S/c1-3-14(10-20)23-24-12-22-17-11-21-19-16(18(17)24)8-9-25(19)28(26,27)15-6-4-13(2)5-7-15/h4-9,11-12,14,23H,3,10,20H2,1-2H3/t14-/m1/s1
InChIKeyHCTKDIIHPJGZQL-CQSZACIVSA-N
XLogP2.21
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine with MolForge

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Related Compounds

3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58557230
tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
CID 166010681
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563
N-[(1S,3R,4S)-3-ethyl-4-[4-methyl-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]cyclopropanesulfonamide
CID 67998146
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
N-[2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]ethyl]butan-1-amine
CID 129131323
1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 175816665
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine?
The IUPAC name of (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine (CID 164575240) is (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine is CC[C@H](CN)Nn1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine?
The InChIKey is HCTKDIIHPJGZQL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-14(10-20)23-24-12-22-17-11-21-19-16(18(17)24)8-9-25(19)28(26,27)15-6-4-13(2)5-7-15/h4-9,11-12,14,23H,3,10,20H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine?
(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine has a molecular weight of 398.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine is sourced from PubChem (CID 164575240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).