methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate

C19H22ClN3O6S — CID 67706825

IUPACmethyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c1-28-18(24)5-3-11-22-19(25)17(13-29-15-4-2-10-21-12-15)23-30(26,27)16-8-6-14(20)7-9-16/h2,4,6-10,12,17,23H,3,5,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyQNFSMDNTEXDNHF-KRWDZBQOSA-N
MW455.92 g/mol
LogP1.53
Rot. Bonds11

About methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate

methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate (PubChem CID 67706825) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
PubChem CID67706825
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Namemethyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c1-28-18(24)5-3-11-22-19(25)17(13-29-15-4-2-10-21-12-15)23-30(26,27)16-8-6-14(20)7-9-16/h2,4,6-10,12,17,23H,3,5,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyQNFSMDNTEXDNHF-KRWDZBQOSA-N
XLogP1.53
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride
CID 19032978
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
CID 67706835
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-3-yloxypentanoic acid
CID 18532985
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
6-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]hexanoic acid
CID 19032816
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-imidazol-1-ylpropanoyl]amino]pentanoic acid;hydrochloride
CID 19032788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate (CID 67706825) is methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate is COC(=O)CCCNC(=O)[C@H](COc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate?
The InChIKey is QNFSMDNTEXDNHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-28-18(24)5-3-11-22-19(25)17(13-29-15-4-2-10-21-12-15)23-30(26,27)16-8-6-14(20)7-9-16/h2,4,6-10,12,17,23H,3,5,11,13H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate?
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate has a molecular weight of 455.92 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate is sourced from PubChem (CID 67706825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).