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

C25H25ClN2O4S — CID 10254784

IUPAC3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2c(cc1Cc1cccnc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H25ClN2O4S/c26-22-5-8-24(9-6-22)33(31,32)28-23-7-3-18-13-19(4-10-25(29)30)20(14-21(18)15-23)12-17-2-1-11-27-16-17/h1-2,5-6,8-9,11,13-14,16,23,28H,3-4,7,10,12,15H2,(H,29,30)
InChIKeyVVBJWQVGMAWGNC-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.18
Rot. Bonds8

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

3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid (PubChem CID 10254784) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
PubChem CID10254784
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2c(cc1Cc1cccnc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H25ClN2O4S/c26-22-5-8-24(9-6-22)33(31,32)28-23-7-3-18-13-19(4-10-25(29)30)20(14-21(18)15-23)12-17-2-1-11-27-16-17/h1-2,5-6,8-9,11,13-14,16,23,28H,3-4,7,10,12,15H2,(H,29,30)
InChIKeyVVBJWQVGMAWGNC-UHFFFAOYSA-N
XLogP4.18
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-[(4-chlorophenyl)sulfonylamino]-4-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 18614869
3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 14987112
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
4-chloro-N-[5-(pyridine-3-carbonyl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 10364382
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 19754509
(Z)-6-[(2R,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 90815210
3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
CID 14883964
(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
CID 86751375
methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 57191432
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
CID 67937538
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid (CID 10254784) is 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid is O=C(O)CCc1cc2c(cc1Cc1cccnc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The InChIKey is VVBJWQVGMAWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c26-22-5-8-24(9-6-22)33(31,32)28-23-7-3-18-13-19(4-10-25(29)30)20(14-21(18)15-23)12-17-2-1-11-27-16-17/h1-2,5-6,8-9,11,13-14,16,23,28H,3-4,7,10,12,15H2,(H,29,30).
What are the key properties of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid has a molecular weight of 485.01 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 10254784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).