4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid

C14H17ClN2O4S — CID 139021047

IUPAC4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid
SMILESC=C(Cl)CC(NS(=O)(=O)c1ccc2c(c1)N(C)CC2)C(=O)O
InChIInChI=1S/C14H17ClN2O4S/c1-9(15)7-12(14(18)19)16-22(20,21)11-4-3-10-5-6-17(2)13(10)8-11/h3-4,8,12,16H,1,5-7H2,2H3,(H,18,19)
InChIKeyPOMLJBMTBCFPIE-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.55
Rot. Bonds6

About 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid

4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid (PubChem CID 139021047) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid
PubChem CID139021047
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid
SMILESC=C(Cl)CC(NS(=O)(=O)c1ccc2c(c1)N(C)CC2)C(=O)O
InChIInChI=1S/C14H17ClN2O4S/c1-9(15)7-12(14(18)19)16-22(20,21)11-4-3-10-5-6-17(2)13(10)8-11/h3-4,8,12,16H,1,5-7H2,2H3,(H,18,19)
InChIKeyPOMLJBMTBCFPIE-UHFFFAOYSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid with MolForge

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Related Compounds

N-[(2R)-4-(diethylamino)-1-hydroxybutan-2-yl]-1-methyl-2,3-dihydroindole-6-sulfonamide
CID 100761656
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
CID 112733090
(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
CID 120968753
4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
CID 4105190
N-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]acetamide
CID 84586935
2-[[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 146128106
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 43631170
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 104934811
(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121711
sodium;hydride;1-methyl-3,4-dihydro-2H-quinoline-7-sulfonic acid
CID 173415123
N-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3,4-dihydro-2H-quinoline-7-sulfonamide
CID 139012528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid?
The IUPAC name of 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid (CID 139021047) is 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid.
What is the SMILES notation for 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid?
The canonical SMILES for 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid is C=C(Cl)CC(NS(=O)(=O)c1ccc2c(c1)N(C)CC2)C(=O)O.
What is the InChIKey of 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid?
The InChIKey is POMLJBMTBCFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-9(15)7-12(14(18)19)16-22(20,21)11-4-3-10-5-6-17(2)13(10)8-11/h3-4,8,12,16H,1,5-7H2,2H3,(H,18,19).
What are the key properties of 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid?
4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid has a molecular weight of 344.82 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 139021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).