(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

C27H28BrN3O6S — CID 100651544

IUPAC(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28BrN3O6S/c1-19(27(33)29-2)30(17-20-8-10-21(28)11-9-20)26(32)18-31(38(34,35)23-6-4-3-5-7-23)22-12-13-24-25(16-22)37-15-14-36-24/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyYUNCTLOQACYFPJ-IBGZPJMESA-N
MW602.51 g/mol
LogP3.58
Rot. Bonds9

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

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100651544) has the molecular formula C27H28BrN3O6S and a molecular weight of 602.51 g/mol. Its IUPAC name is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100651544
Molecular FormulaC27H28BrN3O6S
Molecular Weight602.51 g/mol
Exact Mass601.09
IUPAC Name(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28BrN3O6S/c1-19(27(33)29-2)30(17-20-8-10-21(28)11-9-20)26(32)18-31(38(34,35)23-6-4-3-5-7-23)22-12-13-24-25(16-22)37-15-14-36-24/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyYUNCTLOQACYFPJ-IBGZPJMESA-N
XLogP3.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132630685
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100644094
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132625375
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132634311
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646260
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100728628
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646870
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746399
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 125054480
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100651544) is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is YUNCTLOQACYFPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28BrN3O6S/c1-19(27(33)29-2)30(17-20-8-10-21(28)11-9-20)26(32)18-31(38(34,35)23-6-4-3-5-7-23)22-12-13-24-25(16-22)37-15-14-36-24/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 602.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100651544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).