(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

C27H30BrN3O6S — CID 100646760

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30BrN3O6S/c1-19(27(33)29-2)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(34,35)23-8-6-5-7-9-23)24-16-22(36-3)14-15-25(24)37-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyYBACODLZYBGWKY-LJQANCHMSA-N
MW604.52 g/mol
LogP3.82
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100646760) has the molecular formula C27H30BrN3O6S and a molecular weight of 604.52 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100646760
Molecular FormulaC27H30BrN3O6S
Molecular Weight604.52 g/mol
Exact Mass603.10
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30BrN3O6S/c1-19(27(33)29-2)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(34,35)23-8-6-5-7-9-23)24-16-22(36-3)14-15-25(24)37-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyYBACODLZYBGWKY-LJQANCHMSA-N
XLogP3.82
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647265
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100564905
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132628550
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048878
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689729
2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132638918
2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211671
2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132642923
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683853
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132637153
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194836
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746041

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100646760) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is YBACODLZYBGWKY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30BrN3O6S/c1-19(27(33)29-2)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(34,35)23-8-6-5-7-9-23)24-16-22(36-3)14-15-25(24)37-4/h5-16,19H,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 604.52 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100646760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).