2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C29H33N3O7S — CID 132690727

IUPAC2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33N3O7S/c1-4-25(29(34)30-2)31(19-21-10-13-23(37-3)14-11-21)28(33)20-32(40(35,36)24-8-6-5-7-9-24)22-12-15-26-27(18-22)39-17-16-38-26/h5-15,18,25H,4,16-17,19-20H2,1-3H3,(H,30,34)
InChIKeyRMSPTMBENSYIKK-UHFFFAOYSA-N
MW567.66 g/mol
LogP3.22
Rot. Bonds11

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132690727) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132690727
Molecular FormulaC29H33N3O7S
Molecular Weight567.66 g/mol
Exact Mass567.20
IUPAC Name2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33N3O7S/c1-4-25(29(34)30-2)31(19-21-10-13-23(37-3)14-11-21)28(33)20-32(40(35,36)24-8-6-5-7-9-24)22-12-15-26-27(18-22)39-17-16-38-26/h5-15,18,25H,4,16-17,19-20H2,1-3H3,(H,30,34)
InChIKeyRMSPTMBENSYIKK-UHFFFAOYSA-N
XLogP3.22
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598301
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132693418
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
CID 132690445
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132693920
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132693497
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125093249
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 125093251
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
(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-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683531
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737683

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132690727) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)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]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is RMSPTMBENSYIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-4-25(29(34)30-2)31(19-21-10-13-23(37-3)14-11-21)28(33)20-32(40(35,36)24-8-6-5-7-9-24)22-12-15-26-27(18-22)39-17-16-38-26/h5-15,18,25H,4,16-17,19-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 567.66 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132690727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).