N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide

C30H36N2O3S — CID 139806986

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
SMILESC=CCc1ccc(S(=O)(=O)N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H36N2O3S/c1-6-11-24-16-18-26(19-17-24)36(34,35)32(25-12-8-7-9-13-25)21-20-29(33)31-30-27(22(2)3)14-10-15-28(30)23(4)5/h6-10,12-19,22-23H,1,11,20-21H2,2-5H3,(H,31,33)
InChIKeyHHALXNLWOLLNIR-UHFFFAOYSA-N
MW504.70 g/mol
LogP6.89
Rot. Bonds11

About N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide (PubChem CID 139806986) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
PubChem CID139806986
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
SMILESC=CCc1ccc(S(=O)(=O)N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H36N2O3S/c1-6-11-24-16-18-26(19-17-24)36(34,35)32(25-12-8-7-9-13-25)21-20-29(33)31-30-27(22(2)3)14-10-15-28(30)23(4)5/h6-10,12-19,22-23H,1,11,20-21H2,2-5H3,(H,31,33)
InChIKeyHHALXNLWOLLNIR-UHFFFAOYSA-N
XLogP6.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806946
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
CID 139806984
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806914
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
3-(N-ethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109036517
2-(N-(3-methylphenyl)sulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 38262849
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide
CID 139806971
N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24505760
3-[cyclopropyl(methylsulfonyl)amino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 113136412
3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)-N-phenylpropanamide
CID 113143277
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 126154891
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide (CID 139806986) is N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide is C=CCc1ccc(S(=O)(=O)N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide?
The InChIKey is HHALXNLWOLLNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-6-11-24-16-18-26(19-17-24)36(34,35)32(25-12-8-7-9-13-25)21-20-29(33)31-30-27(22(2)3)14-10-15-28(30)23(4)5/h6-10,12-19,22-23H,1,11,20-21H2,2-5H3,(H,31,33).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide has a molecular weight of 504.70 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 139806986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).