2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide

C34H37N3O5S — CID 132750075

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N3O5S/c1-26(33(39)35-34(2,3)4)36(24-27-14-8-5-9-15-27)32(38)25-37(43(40,41)31-18-12-7-13-19-31)28-20-22-30(23-21-28)42-29-16-10-6-11-17-29/h5-23,26H,24-25H2,1-4H3,(H,35,39)
InChIKeyNRQIWHUYZSWNAY-UHFFFAOYSA-N
MW599.75 g/mol
LogP6.01
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide (PubChem CID 132750075) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
PubChem CID132750075
Molecular FormulaC34H37N3O5S
Molecular Weight599.75 g/mol
Exact Mass599.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N3O5S/c1-26(33(39)35-34(2,3)4)36(24-27-14-8-5-9-15-27)32(38)25-37(43(40,41)31-18-12-7-13-19-31)28-20-22-30(23-21-28)42-29-16-10-6-11-17-29/h5-23,26H,24-25H2,1-4H3,(H,35,39)
InChIKeyNRQIWHUYZSWNAY-UHFFFAOYSA-N
XLogP6.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132753345
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 125084425
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132691514
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132693473
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132642590
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132739788
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742313
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132758413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide (CID 132750075) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide?
The InChIKey is NRQIWHUYZSWNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-26(33(39)35-34(2,3)4)36(24-27-14-8-5-9-15-27)32(38)25-37(43(40,41)31-18-12-7-13-19-31)28-20-22-30(23-21-28)42-29-16-10-6-11-17-29/h5-23,26H,24-25H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide has a molecular weight of 599.75 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 132750075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).