(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

C26H28BrN3O5S — CID 100647265

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O5S/c1-19(26(32)28-2)29(17-20-13-15-21(27)16-14-20)25(31)18-30(23-11-7-8-12-24(23)35-3)36(33,34)22-9-5-4-6-10-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyRZUYFHHEXKOFJO-IBGZPJMESA-N
MW574.50 g/mol
LogP3.82
Rot. Bonds10

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100647265) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100647265
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O5S/c1-19(26(32)28-2)29(17-20-13-15-21(27)16-14-20)25(31)18-30(23-11-7-8-12-24(23)35-3)36(33,34)22-9-5-4-6-10-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyRZUYFHHEXKOFJO-IBGZPJMESA-N
XLogP3.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646760
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132635997
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226477
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690369
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683853
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647440
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132637153
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132635996
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100639826
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152242
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681399
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100647265) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is RZUYFHHEXKOFJO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-19(26(32)28-2)29(17-20-13-15-21(27)16-14-20)25(31)18-30(23-11-7-8-12-24(23)35-3)36(33,34)22-9-5-4-6-10-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 574.50 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100647265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).