N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide

C20H24N4O3S — CID 9180260

IUPACN-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(C)C)c1
InChIInChI=1S/C20H24N4O3S/c1-14-7-6-8-16(11-14)28(26,27)23-19(20(25)22-24(2)3)12-15-13-21-18-10-5-4-9-17(15)18/h4-11,13,19,21,23H,12H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyXYYSHOBMFJVAKD-IBGZPJMESA-N
MW400.50 g/mol
LogP1.96
Rot. Bonds7

About N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide

N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide (PubChem CID 9180260) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
PubChem CID9180260
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(C)C)c1
InChIInChI=1S/C20H24N4O3S/c1-14-7-6-8-16(11-14)28(26,27)23-19(20(25)22-24(2)3)12-15-13-21-18-10-5-4-9-17(15)18/h4-11,13,19,21,23H,12H2,1-3H3,(H,22,25)/t19-/m0/s1
InChIKeyXYYSHOBMFJVAKD-IBGZPJMESA-N
XLogP1.96
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 8942953
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
(2S)-2-amino-3-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 83020765
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720
(2S)-2-(dimethylsulfamoylamino)-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 110286320
N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide (CID 9180260) is N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(C)C)c1.
What is the InChIKey of N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is XYYSHOBMFJVAKD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-7-6-8-16(11-14)28(26,27)23-19(20(25)22-24(2)3)12-15-13-21-18-10-5-4-9-17(15)18/h4-11,13,19,21,23H,12H2,1-3H3,(H,22,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide?
N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 9180260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).