3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C24H24ClN5O4S — CID 118169860

IUPAC3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H24ClN5O4S/c1-3-30(35(33,34)19-5-4-10-26-14-19)15-18-11-16(6-8-21(18)25)20(13-24(31)32)17-7-9-23-22(12-17)27-28-29(23)2/h4-12,14,20H,3,13,15H2,1-2H3,(H,31,32)
InChIKeyXDOGAMNAMXXKOO-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.83
Rot. Bonds9

About 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118169860) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118169860
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC Name3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H24ClN5O4S/c1-3-30(35(33,34)19-5-4-10-26-14-19)15-18-11-16(6-8-21(18)25)20(13-24(31)32)17-7-9-23-22(12-17)27-28-29(23)2/h4-12,14,20H,3,13,15H2,1-2H3,(H,31,32)
InChIKeyXDOGAMNAMXXKOO-UHFFFAOYSA-N
XLogP3.83
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-aminophenyl)methyl]-N-ethylpyridine-3-sulfonamide
CID 43459312
N-[(4-chlorophenyl)-phenylmethyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55668921
3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid
CID 142796748
(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118170762
methyl 3-[ethyl(pyridin-3-ylsulfonyl)amino]propanoate
CID 54899558
methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 144867404
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 122653217
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 141072849
2-[ethyl-(1-methylbenzotriazole-5-carbonyl)amino]acetic acid
CID 119205740
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118169860) is 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1.
What is the InChIKey of 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is XDOGAMNAMXXKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-3-30(35(33,34)19-5-4-10-26-14-19)15-18-11-16(6-8-21(18)25)20(13-24(31)32)17-7-9-23-22(12-17)27-28-29(23)2/h4-12,14,20H,3,13,15H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 514.01 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118169860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).