2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide

C30H35N3O6S — CID 132690445

IUPAC2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35N3O6S/c1-3-17-31-30(35)26(4-2)32(21-23-11-7-5-8-12-23)29(34)22-33(40(36,37)25-13-9-6-10-14-25)24-15-16-27-28(20-24)39-19-18-38-27/h5-16,20,26H,3-4,17-19,21-22H2,1-2H3,(H,31,35)
InChIKeySBLLNYZARVDJST-UHFFFAOYSA-N
MW565.69 g/mol
LogP3.99
Rot. Bonds12

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide (PubChem CID 132690445) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
PubChem CID132690445
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35N3O6S/c1-3-17-31-30(35)26(4-2)32(21-23-11-7-5-8-12-23)29(34)22-33(40(36,37)25-13-9-6-10-14-25)24-15-16-27-28(20-24)39-19-18-38-27/h5-16,20,26H,3-4,17-19,21-22H2,1-2H3,(H,31,35)
InChIKeySBLLNYZARVDJST-UHFFFAOYSA-N
XLogP3.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547435
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 125093251
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125093249
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642823
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132693497
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644606
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739948
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125073813
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132752777
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132690727
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537013
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide
CID 133226946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide (CID 132690445) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide?
The InChIKey is SBLLNYZARVDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-3-17-31-30(35)26(4-2)32(21-23-11-7-5-8-12-23)29(34)22-33(40(36,37)25-13-9-6-10-14-25)24-15-16-27-28(20-24)39-19-18-38-27/h5-16,20,26H,3-4,17-19,21-22H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide?
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide has a molecular weight of 565.69 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 132690445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).