(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol

C29H29ClN2O2S — CID 10413814

About (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol

(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol (PubChem CID 10413814) has the molecular formula C29H29ClN2O2S and a molecular weight of 505.08 g/mol. Its IUPAC name is (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol.

Molecular Properties

• Compound Name: (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
• PubChem CID: 10413814
• Molecular Formula: C29H29ClN2O2S
• Molecular Weight: 505.08 g/mol
• Exact Mass: 504.16
• IUPAC Name: (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
• SMILES: Cn1c2c(c3ccccc31)C[C@@H]1N(Cc3ccccc3)[C@H]2CCC1(O)C(Cl)S(=O)c1ccccc1
• InChI: InChI=1S/C29H29ClN2O2S/c1-31-24-15-9-8-14-22(24)23-18-26-29(33,28(30)35(34)21-12-6-3-7-13-21)17-16-25(27(23)31)32(26)19-20-10-4-2-5-11-20/h2-15,25-26,28,33H,16-19H2,1H3/t25-,26-,28?,29?,35?/m0/s1
• InChIKey: ACQPKMZVRVEICU-AZYAYYOTSA-N
• XLogP: 5.54
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol?

The IUPAC name of (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol (CID 10413814) is (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol.

What is the SMILES notation for (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol?

The canonical SMILES for (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol is Cn1c2c(c3ccccc31)C[C@@H]1N(Cc3ccccc3)[C@H]2CCC1(O)C(Cl)S(=O)c1ccccc1.

What is the InChIKey of (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol?

The InChIKey is ACQPKMZVRVEICU-AZYAYYOTSA-N. The full InChI is InChI=1S/C29H29ClN2O2S/c1-31-24-15-9-8-14-22(24)23-18-26-29(33,28(30)35(34)21-12-6-3-7-13-21)17-16-25(27(23)31)32(26)19-20-10-4-2-5-11-20/h2-15,25-26,28,33H,16-19H2,1H3/t25-,26-,28?,29?,35?/m0/s1.

What are the key properties of (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol?

(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol has a molecular weight of 505.08 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol is sourced from PubChem (CID 10413814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).