benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate

C22H19ClN2O4S2 — CID 6736564

IUPACbenzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H19ClN2O4S2/c23-20-10-11-21(30-20)31(27,28)25-19(22(26)29-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-11,13,19,24-25H,12,14H2
InChIKeyJABCKOHKWKMLGZ-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.52
Rot. Bonds8

About benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate

benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 6736564) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID6736564
Molecular FormulaC22H19ClN2O4S2
Molecular Weight474.99 g/mol
Exact Mass474.05
IUPAC Namebenzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H19ClN2O4S2/c23-20-10-11-21(30-20)31(27,28)25-19(22(26)29-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-11,13,19,24-25H,12,14H2
InChIKeyJABCKOHKWKMLGZ-UHFFFAOYSA-N
XLogP4.52
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
CID 57168458
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate
CID 134974611
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate
CID 177443805
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
CID 143202801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate (CID 6736564) is benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate is O=C(OCc1ccccc1)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is JABCKOHKWKMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c23-20-10-11-21(30-20)31(27,28)25-19(22(26)29-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-11,13,19,24-25H,12,14H2.
What are the key properties of benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate?
benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 474.99 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6736564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).