(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C22H28BrN3O4S — CID 100648670

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-15-6-11-20(16(2)12-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-7-9-19(23)10-8-18/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m0/s1
InChIKeyMIZXYSIQNUERGF-KRWDZBQOSA-N
MW510.45 g/mol
LogP3.00
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100648670) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100648670
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-15-6-11-20(16(2)12-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-7-9-19(23)10-8-18/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m0/s1
InChIKeyMIZXYSIQNUERGF-KRWDZBQOSA-N
XLogP3.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637623
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100647619
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132618843
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646343
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132985440
N-methyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132669387
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100651062
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125068316
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732473
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100648670) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is MIZXYSIQNUERGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-15-6-11-20(16(2)12-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-7-9-19(23)10-8-18/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 510.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100648670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).