methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate

C22H29ClN2O5S — CID 10096207

IUPACmethyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
SMILESCOC(=O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIInChI=1S/C22H29ClN2O5S/c1-29-22(26)12-7-18(13-16-30-20-6-4-14-24-17-20)5-2-3-15-25-31(27,28)21-10-8-19(23)9-11-21/h4,6,8-11,14,17-18,25H,2-3,5,7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyURRPELLSVPQZAJ-SFHVURJKSA-N
MW469.00 g/mol
LogP4.22
Rot. Bonds14

About methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate

methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate (PubChem CID 10096207) has the molecular formula C22H29ClN2O5S and a molecular weight of 469.00 g/mol. Its IUPAC name is methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate.

Molecular Properties

Compound Namemethyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
PubChem CID10096207
Molecular FormulaC22H29ClN2O5S
Molecular Weight469.00 g/mol
Exact Mass468.15
IUPAC Namemethyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
SMILESCOC(=O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIInChI=1S/C22H29ClN2O5S/c1-29-22(26)12-7-18(13-16-30-20-6-4-14-24-17-20)5-2-3-15-25-31(27,28)21-10-8-19(23)9-11-21/h4,6,8-11,14,17-18,25H,2-3,5,7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyURRPELLSVPQZAJ-SFHVURJKSA-N
XLogP4.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
CID 10322858
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
CID 67706916
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid;hydrochloride
CID 19032984
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
CID 139700235
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate?
The IUPAC name of methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate (CID 10096207) is methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate.
What is the SMILES notation for methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate?
The canonical SMILES for methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate is COC(=O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1.
What is the InChIKey of methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate?
The InChIKey is URRPELLSVPQZAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN2O5S/c1-29-22(26)12-7-18(13-16-30-20-6-4-14-24-17-20)5-2-3-15-25-31(27,28)21-10-8-19(23)9-11-21/h4,6,8-11,14,17-18,25H,2-3,5,7,12-13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate?
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate has a molecular weight of 469.00 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate is sourced from PubChem (CID 10096207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).