1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate

C18H18N2O4S — CID 4227873

IUPAC1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3
InChIKeyCBIVSVOVPJAVRE-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.75
Rot. Bonds5

About 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate

1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 4227873) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID4227873
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3
InChIKeyCBIVSVOVPJAVRE-UHFFFAOYSA-N
XLogP2.75
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-indol-3-yl (2S)-2-[[4-(2-hydroxyethyl)phenyl]sulfonylamino]propanoate
CID 22816717
2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid
CID 22816728
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
(2-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70493297
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
1H-indol-3-yl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoate
CID 70568486
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
methyl (E)-3-[2-[(S)-1H-indol-3-yl-[(4-methylphenyl)sulfonylamino]methyl]phenyl]prop-2-enoate
CID 102595982
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate (CID 4227873) is 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is CBIVSVOVPJAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3.
What are the key properties of 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate?
1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 358.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4227873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).