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

C24H29ClN4O4S — CID 118170851

IUPAC3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H29ClN4O4S/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/h8-13,19-20H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyFFAANKRCKMNWSX-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.32
Rot. Bonds8

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

3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170851) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170851
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H29ClN4O4S/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/h8-13,19-20H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyFFAANKRCKMNWSX-UHFFFAOYSA-N
XLogP4.32
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118170851) is 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is FFAANKRCKMNWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4S/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/h8-13,19-20H,3-7,14-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 505.04 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[cyclohexylsulfonyl(methyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).