2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid

C22H23ClN2O4S — CID 23645785

IUPAC2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H23ClN2O4S/c1-15(22(26)27)25(14-16-8-4-5-11-19(16)23)30(28,29)21-13-7-9-17-18(21)10-6-12-20(17)24(2)3/h4-13,15H,14H2,1-3H3,(H,26,27)
InChIKeyBBEVUGKQIVRSCQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.22
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid (PubChem CID 23645785) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
PubChem CID23645785
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H23ClN2O4S/c1-15(22(26)27)25(14-16-8-4-5-11-19(16)23)30(28,29)21-13-7-9-17-18(21)10-6-12-20(17)24(2)3/h4-13,15H,14H2,1-3H3,(H,26,27)
InChIKeyBBEVUGKQIVRSCQ-UHFFFAOYSA-N
XLogP4.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dansylsarcosine
CID 122239
hydroxamate deriv. B32
CID 23645815
2-[[4-[Carboxymethyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(4-chlorophenyl)sulfonylamino]acetic acid
CID 122184779
Carboxylic acid deriv. A30
CID 23645783
Carboxylic acid deriv. A31
CID 23645784
2-[(5-Dimethylamino-naphthalene-1-sulfonyl)-(2-nitro-benzyl)-amino]-propionic acid
CID 44312581
2-[(5-Dimethylamino-naphthalene-1-sulfonyl)-(4-nitro-benzyl)-amino]-propionic acid
CID 44364583
Dansylproline
CID 688442
2-[[4-[Carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid
CID 154998031
Dansyl-dl-2-aminobutyric acid
CID 630680
(3S)-3-[[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 178307978
(3S)-3-[[4-[carboxymethyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 178318221

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid (CID 23645785) is 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The InChIKey is BBEVUGKQIVRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-15(22(26)27)25(14-16-8-4-5-11-19(16)23)30(28,29)21-13-7-9-17-18(21)10-6-12-20(17)24(2)3/h4-13,15H,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid has a molecular weight of 446.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23645785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).