sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate

C20H21ClNNaO4S — CID 23679440

IUPACsodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate
SMILESO=C([O-])CCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C20H22ClNO4S.Na/c21-18-6-8-19(9-7-18)27(25,26)22-13-15-11-16-5-4-14(10-17(16)12-15)2-1-3-20(23)24;/h4-10,15,22H,1-3,11-13H2,(H,23,24);/q;+1/p-1
InChIKeyBLAQEKODPDFOBJ-UHFFFAOYSA-M
MW429.90 g/mol
LogP-0.89
Rot. Bonds8

About sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate

sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate (PubChem CID 23679440) has the molecular formula C20H21ClNNaO4S and a molecular weight of 429.90 g/mol. Its IUPAC name is sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate
PubChem CID23679440
Molecular FormulaC20H21ClNNaO4S
Molecular Weight429.90 g/mol
Exact Mass429.08
IUPAC Namesodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate
SMILESO=C([O-])CCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C20H22ClNO4S.Na/c21-18-6-8-19(9-7-18)27(25,26)22-13-15-11-16-5-4-14(10-17(16)12-15)2-1-3-20(23)24;/h4-10,15,22H,1-3,11-13H2,(H,23,24);/q;+1/p-1
InChIKeyBLAQEKODPDFOBJ-UHFFFAOYSA-M
XLogP-0.89
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Terutroban
CID 9938840
Z 335
CID 23669776
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 19003226
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278444
1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-chlorophenyl)sulfonyl)amino)-gamma-oxo-
CID 3087365
1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-chlorophenyl)sulfonyl)amino)-
CID 3087370
3-[6-[(4-chlorophenyl)sulfonylamino]-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic Acid
CID 9888948
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
3-[6-[(4-Chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 15291960
3-[6-[(4-Chlorophenyl)sulfonylamino]-3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44277650
Terutroban sodium
CID 23674098
sodium 2-[3-[(4-chlorophenyl)sulfonylamino]propyl]-2,3-dihydro-1H-indene-5-carboxylate
CID 44353026

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate?
The IUPAC name of sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate (CID 23679440) is sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate.
What is the SMILES notation for sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate?
The canonical SMILES for sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate is O=C([O-])CCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+].
What is the InChIKey of sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate?
The InChIKey is BLAQEKODPDFOBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClNO4S.Na/c21-18-6-8-19(9-7-18)27(25,26)22-13-15-11-16-5-4-14(10-17(16)12-15)2-1-3-20(23)24;/h4-10,15,22H,1-3,11-13H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate?
sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate has a molecular weight of 429.90 g/mol, XLogP of -0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]butanoate is sourced from PubChem (CID 23679440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).