1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole

C42H32ClN5O2S — CID 139640887

IUPAC1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole
SMILESO=S(=O)(c1ccccc1)n1c(Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CCl)cc2)c2ccccc21
InChIInChI=1S/C42H32ClN5O2S/c43-30-31-25-27-32(28-26-31)41-37-23-13-14-24-38(37)47(51(49,50)36-21-11-4-12-22-36)39(41)29-40-44-45-46-48(40)42(33-15-5-1-6-16-33,34-17-7-2-8-18-34)35-19-9-3-10-20-35/h1-28H,29-30H2
InChIKeyBTTRJHAIBUSRHW-UHFFFAOYSA-N
MW706.27 g/mol
LogP8.70
Rot. Bonds10

About 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole

1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole (PubChem CID 139640887) has the molecular formula C42H32ClN5O2S and a molecular weight of 706.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole
PubChem CID139640887
Molecular FormulaC42H32ClN5O2S
Molecular Weight706.27 g/mol
Exact Mass705.20
IUPAC Name1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole
SMILESO=S(=O)(c1ccccc1)n1c(Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CCl)cc2)c2ccccc21
InChIInChI=1S/C42H32ClN5O2S/c43-30-31-25-27-32(28-26-31)41-37-23-13-14-24-38(37)47(51(49,50)36-21-11-4-12-22-36)39(41)29-40-44-45-46-48(40)42(33-15-5-1-6-16-33,34-17-7-2-8-18-34)35-19-9-3-10-20-35/h1-28H,29-30H2
InChIKeyBTTRJHAIBUSRHW-UHFFFAOYSA-N
XLogP8.70
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.27
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole (CID 139640887) is 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole is O=S(=O)(c1ccccc1)n1c(Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CCl)cc2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole?
The InChIKey is BTTRJHAIBUSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32ClN5O2S/c43-30-31-25-27-32(28-26-31)41-37-23-13-14-24-38(37)47(51(49,50)36-21-11-4-12-22-36)39(41)29-40-44-45-46-48(40)42(33-15-5-1-6-16-33,34-17-7-2-8-18-34)35-19-9-3-10-20-35/h1-28H,29-30H2.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole?
1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole has a molecular weight of 706.27 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole is sourced from PubChem (CID 139640887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).