N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide

C18H22N4O4S — CID 131888129

IUPACN-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NNC(=O)[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N4O4S/c1-13-7-9-15(10-8-13)27(25,26)20-12-17(23)21-22-18(24)16(19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12,19H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1
InChIKeyZIBRFHARYMSJKJ-MRXNPFEDSA-N
MW390.47 g/mol
LogP-0.01
Rot. Bonds7

About N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 131888129) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID131888129
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NNC(=O)[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N4O4S/c1-13-7-9-15(10-8-13)27(25,26)20-12-17(23)21-22-18(24)16(19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12,19H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1
InChIKeyZIBRFHARYMSJKJ-MRXNPFEDSA-N
XLogP-0.01
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N'-(4-methylphenyl)sulfonyl-3-phenylpropanehydrazide
CID 132520532
N-[2-[2-(2-bromopropanoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 5053878
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119326873
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 131888129) is N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)[C@H](N)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZIBRFHARYMSJKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-13-7-9-15(10-8-13)27(25,26)20-12-17(23)21-22-18(24)16(19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12,19H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1.
What are the key properties of N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2R)-2-amino-3-phenylpropanoyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 131888129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).