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N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide

C14H22BrClN2O3S — CID 166100008

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C(O)CO)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl
InChIInChI=1S/C14H22BrClN2O3S/c1-8(11(20)7-19)13(18-22(21)14(2,3)4)9-5-17-6-10(15)12(9)16/h5-6,8,11,13,18-20H,7H2,1-4H3
InChIKeyJDSPLZWRNGNSHF-UHFFFAOYSA-N
MW413.77 g/mol
LogP2.58
Rot. Bonds6

About N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 166100008) has the molecular formula C14H22BrClN2O3S and a molecular weight of 413.77 g/mol. Its IUPAC name is N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide
PubChem CID166100008
Molecular FormulaC14H22BrClN2O3S
Molecular Weight413.77 g/mol
Exact Mass412.02
IUPAC NameN-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C(O)CO)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl
InChIInChI=1S/C14H22BrClN2O3S/c1-8(11(20)7-19)13(18-22(21)14(2,3)4)9-5-17-6-10(15)12(9)16/h5-6,8,11,13,18-20H,7H2,1-4H3
InChIKeyJDSPLZWRNGNSHF-UHFFFAOYSA-N
XLogP2.58
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide (CID 166100008) is N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide is CC(C(O)CO)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl.
What is the InChIKey of N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JDSPLZWRNGNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2O3S/c1-8(11(20)7-19)13(18-22(21)14(2,3)4)9-5-17-6-10(15)12(9)16/h5-6,8,11,13,18-20H,7H2,1-4H3.
What are the key properties of N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 413.77 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-chloro-3-pyridinyl)-3,4-dihydroxy-2-methylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166100008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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