dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium

C26H32N3O3S+ — CID 2577978

IUPACdimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3S/c1-21-14-16-24(17-15-21)33(31,32)29(23-12-8-5-9-13-23)19-18-26(30)27-20-25(28(2)3)22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,27,30)/p+1/t25-/m0/s1
InChIKeyLEIARAFEQIUUQY-VWLOTQADSA-O
MW466.63 g/mol
LogP2.58
Rot. Bonds10

About dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium

dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium (PubChem CID 2577978) has the molecular formula C26H32N3O3S+ and a molecular weight of 466.63 g/mol. Its IUPAC name is dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium
PubChem CID2577978
Molecular FormulaC26H32N3O3S+
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC Namedimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C26H31N3O3S/c1-21-14-16-24(17-15-21)33(31,32)29(23-12-8-5-9-13-23)19-18-26(30)27-20-25(28(2)3)22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,27,30)/p+1/t25-/m0/s1
InChIKeyLEIARAFEQIUUQY-VWLOTQADSA-O
XLogP2.58
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2577985
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
2-(N-(4-methylphenyl)sulfonylanilino)-N-(2-methylpropyl)acetamide
CID 51142121
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508722
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(2R)-2-phenylpropyl]acetamide
CID 125058021
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305747
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119433473
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium (CID 2577978) is dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium is Cc1ccc(S(=O)(=O)N(CCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2)cc1.
What is the InChIKey of dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium?
The InChIKey is LEIARAFEQIUUQY-VWLOTQADSA-O. The full InChI is InChI=1S/C26H31N3O3S/c1-21-14-16-24(17-15-21)33(31,32)29(23-12-8-5-9-13-23)19-18-26(30)27-20-25(28(2)3)22-10-6-4-7-11-22/h4-17,25H,18-20H2,1-3H3,(H,27,30)/p+1/t25-/m0/s1.
What are the key properties of dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium?
dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium has a molecular weight of 466.63 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-2-[3-(N-(4-methylphenyl)sulfonylanilino)propanoylamino]-1-phenylethyl]azanium is sourced from PubChem (CID 2577978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).