2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide

C27H45N5O8S2 — CID 142649569

IUPAC2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)(S(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C27H45N5O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-32-30-25(29-31-32)27(41(5,34)35,42(6,36)37)26(33)28-24-22(39-3)19-21(38-2)20-23(24)40-4/h19-20H,7-18H2,1-6H3,(H,28,33)
InChIKeyGWONHXFJLSEKCJ-UHFFFAOYSA-N
MW631.82 g/mol
LogP3.89
Rot. Bonds20

About 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide

2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide (PubChem CID 142649569) has the molecular formula C27H45N5O8S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
PubChem CID142649569
Molecular FormulaC27H45N5O8S2
Molecular Weight631.82 g/mol
Exact Mass631.27
IUPAC Name2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)(S(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C27H45N5O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-32-30-25(29-31-32)27(41(5,34)35,42(6,36)37)26(33)28-24-22(39-3)19-21(38-2)20-23(24)40-4/h19-20H,7-18H2,1-6H3,(H,28,33)
InChIKeyGWONHXFJLSEKCJ-UHFFFAOYSA-N
XLogP3.89
TPSA168.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-dodecyltetrazol-5-yl)-2-methyl-N-(2,4,6-trimethoxyphenyl)propanamide
CID 10163395
2-dodecyl-N-(2,4,6-trimethoxyphenyl)tetrazole-5-carboxamide
CID 11797683
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)octadecanamide
CID 14276081
3-(2-dodecyltetrazol-5-yl)-2-phenyl-N-(2,4,6-trimethoxyphenyl)propanamide
CID 70116195
2-[4-(dimethylamino)phenyl]-2-(2-dodecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
CID 10674764
(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095
N-(2,4,6-trimethoxyphenyl)hexadecane-1-sulfonamide
CID 10367516
N-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2,2-dimethyldodecanamide
CID 153288461
dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate
CID 57323340
2-(5-dodecyltetrazol-2-yl)-2-(2-ethylphenyl)-N-(2,4,6-trimethoxyphenyl)acetamide
CID 57152372
5-(1,1,2,2,2-pentachloroethyl)-2-pentyltetrazole
CID 69032094

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The IUPAC name of 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide (CID 142649569) is 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The canonical SMILES for 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide is CCCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)(S(C)(=O)=O)S(C)(=O)=O)n1.
What is the InChIKey of 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The InChIKey is GWONHXFJLSEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-32-30-25(29-31-32)27(41(5,34)35,42(6,36)37)26(33)28-24-22(39-3)19-21(38-2)20-23(24)40-4/h19-20H,7-18H2,1-6H3,(H,28,33).
What are the key properties of 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide has a molecular weight of 631.82 g/mol, XLogP of 3.89, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfonyl)-2-(2-tridecyltetrazol-5-yl)-N-(2,4,6-trimethoxyphenyl)acetamide is sourced from PubChem (CID 142649569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).