(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C24H23ClN4O4S — CID 118170891

IUPAC(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyNICLDNFOUWEYPY-FQEVSTJZSA-N
MW498.99 g/mol
LogP4.05
Rot. Bonds8

About (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170891) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170891
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyNICLDNFOUWEYPY-FQEVSTJZSA-N
XLogP4.05
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118170891) is (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is NICLDNFOUWEYPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 498.99 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-chlorophenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).