N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide

C33H51N5O2S — CID 19741951

IUPACN-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide
SMILESCCCCCCCCCCCCn1nnc(C(Cc2ccccc2)S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C33H51N5O2S/c1-6-7-8-9-10-11-12-13-14-18-24-38-35-33(34-37-38)31(25-28-20-16-15-17-21-28)41(39,40)36-32-29(26(2)3)22-19-23-30(32)27(4)5/h15-17,19-23,26-27,31,36H,6-14,18,24-25H2,1-5H3
InChIKeyHDAPCIUJACKUQL-UHFFFAOYSA-N
MW581.87 g/mol
LogP8.57
Rot. Bonds19

About N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide

N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide (PubChem CID 19741951) has the molecular formula C33H51N5O2S and a molecular weight of 581.87 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide
PubChem CID19741951
Molecular FormulaC33H51N5O2S
Molecular Weight581.87 g/mol
Exact Mass581.38
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide
SMILESCCCCCCCCCCCCn1nnc(C(Cc2ccccc2)S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C33H51N5O2S/c1-6-7-8-9-10-11-12-13-14-18-24-38-35-33(34-37-38)31(25-28-20-16-15-17-21-28)41(39,40)36-32-29(26(2)3)22-19-23-30(32)27(4)5/h15-17,19-23,26-27,31,36H,6-14,18,24-25H2,1-5H3
InChIKeyHDAPCIUJACKUQL-UHFFFAOYSA-N
XLogP8.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 19377675
N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-oxoacetamide
CID 19377662
2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]octanamide
CID 57289786
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
CID 19611842
2-(2-dodecyltetrazol-5-yl)-2-phenyl-N-(2,3,5-trimethylphenyl)acetamide
CID 142884894
5-(2-methylpropyl)-2-pentyltetrazole
CID 69030180
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
2-octylsulfonylpropylbenzene
CID 154336475
(1R)-1-(3-hexylimidazol-4-yl)-2-phenylethanamine
CID 104943240
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide (CID 19741951) is N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide is CCCCCCCCCCCCn1nnc(C(Cc2ccccc2)S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide?
The InChIKey is HDAPCIUJACKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O2S/c1-6-7-8-9-10-11-12-13-14-18-24-38-35-33(34-37-38)31(25-28-20-16-15-17-21-28)41(39,40)36-32-29(26(2)3)22-19-23-30(32)27(4)5/h15-17,19-23,26-27,31,36H,6-14,18,24-25H2,1-5H3.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide?
N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide has a molecular weight of 581.87 g/mol, XLogP of 8.57, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 19741951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).