3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

C21H24ClNO4S — CID 15291960

IUPAC3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1cc2c(c(CCC(=O)O)c1C)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H24ClNO4S/c1-13-11-15-12-17(23-28(26,27)18-6-3-16(22)4-7-18)5-8-20(15)19(14(13)2)9-10-21(24)25/h3-4,6-7,11,17,23H,5,8-10,12H2,1-2H3,(H,24,25)
InChIKeyQNMQRBGHXSMKCH-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.81
Rot. Bonds6

About 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 15291960) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID15291960
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1cc2c(c(CCC(=O)O)c1C)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H24ClNO4S/c1-13-11-15-12-17(23-28(26,27)18-6-3-16(22)4-7-18)5-8-20(15)19(14(13)2)9-10-21(24)25/h3-4,6-7,11,17,23H,5,8-10,12H2,1-2H3,(H,24,25)
InChIKeyQNMQRBGHXSMKCH-UHFFFAOYSA-N
XLogP3.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 15291960) is 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is Cc1cc2c(c(CCC(=O)O)c1C)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is QNMQRBGHXSMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-13-11-15-12-17(23-28(26,27)18-6-3-16(22)4-7-18)5-8-20(15)19(14(13)2)9-10-21(24)25/h3-4,6-7,11,17,23H,5,8-10,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 421.95 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 15291960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).