2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid

C19H16ClNO5S2 — CID 123439973

IUPAC2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
SMILESCOc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C19H16ClNO5S2/c1-26-19-15-5-3-2-4-14(15)16(10-17(19)27-11-18(22)23)21-28(24,25)13-8-6-12(20)7-9-13/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyKMKNYZLAKGTNBD-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.48
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 123439973) has the molecular formula C19H16ClNO5S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID123439973
Molecular FormulaC19H16ClNO5S2
Molecular Weight437.93 g/mol
Exact Mass437.02
IUPAC Name2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
SMILESCOc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C19H16ClNO5S2/c1-26-19-15-5-3-2-4-14(15)16(10-17(19)27-11-18(22)23)21-28(24,25)13-8-6-12(20)7-9-13/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyKMKNYZLAKGTNBD-UHFFFAOYSA-N
XLogP4.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90348657
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
CID 6215666
ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 99667613
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
2-[(4-chlorophenyl)sulfonylamino]naphthalene-1-carboxylic acid
CID 10044144
4-bromo-N-(4-methoxy-3-pentylnaphthalen-1-yl)benzenesulfonamide;2-[4-[(4-bromophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetamide;1-methoxy-4-(2-phenylethyl)naphthalene;2-[1-methoxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid;2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid;4-(2-phenylethyl)naphthalen-1-ol
CID 157055716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid (CID 123439973) is 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid is COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is KMKNYZLAKGTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S2/c1-26-19-15-5-3-2-4-14(15)16(10-17(19)27-11-18(22)23)21-28(24,25)13-8-6-12(20)7-9-13/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 437.93 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 123439973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).