2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide

C17H20ClN3O5S — CID 87399861

IUPAC2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide
SMILESO=C(CNC(c1cccnc1)S(=O)(=O)c1ccc(OCCCCl)cc1)NO
InChIInChI=1S/C17H20ClN3O5S/c18-8-2-10-26-14-4-6-15(7-5-14)27(24,25)17(20-12-16(22)21-23)13-3-1-9-19-11-13/h1,3-7,9,11,17,20,23H,2,8,10,12H2,(H,21,22)
InChIKeyLPERGXJMNIRFGZ-UHFFFAOYSA-N
MW413.88 g/mol
LogP1.66
Rot. Bonds10

About 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide

2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide (PubChem CID 87399861) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide
PubChem CID87399861
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide
SMILESO=C(CNC(c1cccnc1)S(=O)(=O)c1ccc(OCCCCl)cc1)NO
InChIInChI=1S/C17H20ClN3O5S/c18-8-2-10-26-14-4-6-15(7-5-14)27(24,25)17(20-12-16(22)21-23)13-3-1-9-19-11-13/h1,3-7,9,11,17,20,23H,2,8,10,12H2,(H,21,22)
InChIKeyLPERGXJMNIRFGZ-UHFFFAOYSA-N
XLogP1.66
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 40794323
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 16957820
4-chloro-N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007712
2-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3,5-dimethylbenzoic acid
CID 70114661
3-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]propanamide
CID 9154652
4-(4-methoxyphenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 51193160
(2R)-2-[[4-(3-chloropropoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
CID 87400365
1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea
CID 21007706
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
4-tert-butyl-N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007693
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
3-(3-chloropropoxy)pyridine;N-propan-2-yl-3-pyridin-3-yloxypropan-1-amine
CID 18433344

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide (CID 87399861) is 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide is O=C(CNC(c1cccnc1)S(=O)(=O)c1ccc(OCCCCl)cc1)NO.
What is the InChIKey of 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide?
The InChIKey is LPERGXJMNIRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-8-2-10-26-14-4-6-15(7-5-14)27(24,25)17(20-12-16(22)21-23)13-3-1-9-19-11-13/h1,3-7,9,11,17,20,23H,2,8,10,12H2,(H,21,22).
What are the key properties of 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide?
2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide has a molecular weight of 413.88 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-chloropropoxy)phenyl]sulfonyl-pyridin-3-ylmethyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 87399861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).