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

C27H33N3O3S — CID 139806946

IUPAC3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C27H33N3O3S/c1-19(2)24-11-8-12-25(20(3)4)27(24)29-26(31)17-18-30(22-9-6-5-7-10-22)34(32,33)23-15-13-21(28)14-16-23/h5-16,19-20H,17-18,28H2,1-4H3,(H,29,31)
InChIKeyJWMPEEHQMPUHHZ-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.74
Rot. Bonds9

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

3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 139806946) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID139806946
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C27H33N3O3S/c1-19(2)24-11-8-12-25(20(3)4)27(24)29-26(31)17-18-30(22-9-6-5-7-10-22)34(32,33)23-15-13-21(28)14-16-23/h5-16,19-20H,17-18,28H2,1-4H3,(H,29,31)
InChIKeyJWMPEEHQMPUHHZ-UHFFFAOYSA-N
XLogP5.74
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
CID 139806984
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
CID 139806986
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806914
2-(N-(3-methylphenyl)sulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 38262849
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402
3-(N-ethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109036517
3-[cyclopropyl(methylsulfonyl)amino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 113136412
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
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
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 139806946) is 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is JWMPEEHQMPUHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-19(2)24-11-8-12-25(20(3)4)27(24)29-26(31)17-18-30(22-9-6-5-7-10-22)34(32,33)23-15-13-21(28)14-16-23/h5-16,19-20H,17-18,28H2,1-4H3,(H,29,31).
What are the key properties of 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 479.65 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 139806946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).