N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine

C31H40N4O7S2 — CID 86591025

IUPACN-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine
SMILESCC(C)C(CS(=O)(=O)Cc1cnc2ccccc2c1)NO.CC(C)[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)N(O)C=O
InChIInChI=1S/C16H20N2O4S.C15H20N2O3S/c1-12(2)16(18(20)11-19)10-23(21,22)9-13-7-14-5-3-4-6-15(14)17-8-13;1-11(2)15(17-18)10-21(19,20)9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11-12,16,20H,9-10H2,1-2H3;3-8,11,15,17-18H,9-10H2,1-2H3/t16-;/m1./s1
InChIKeyHFLFMHBDRUFBMU-PKLMIRHRSA-N
MW644.82 g/mol
LogP4.17
Rot. Bonds13

About N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine

N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine (PubChem CID 86591025) has the molecular formula C31H40N4O7S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine
PubChem CID86591025
Molecular FormulaC31H40N4O7S2
Molecular Weight644.82 g/mol
Exact Mass644.23
IUPAC NameN-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine
SMILESCC(C)C(CS(=O)(=O)Cc1cnc2ccccc2c1)NO.CC(C)[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)N(O)C=O
InChIInChI=1S/C16H20N2O4S.C15H20N2O3S/c1-12(2)16(18(20)11-19)10-23(21,22)9-13-7-14-5-3-4-6-15(14)17-8-13;1-11(2)15(17-18)10-21(19,20)9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11-12,16,20H,9-10H2,1-2H3;3-8,11,15,17-18H,9-10H2,1-2H3/t16-;/m1./s1
InChIKeyHFLFMHBDRUFBMU-PKLMIRHRSA-N
XLogP4.17
TPSA166.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine?
The IUPAC name of N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine (CID 86591025) is N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine.
What is the SMILES notation for N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine?
The canonical SMILES for N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine is CC(C)C(CS(=O)(=O)Cc1cnc2ccccc2c1)NO.CC(C)[C@@H](CS(=O)(=O)Cc1cnc2ccccc2c1)N(O)C=O.
What is the InChIKey of N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine?
The InChIKey is HFLFMHBDRUFBMU-PKLMIRHRSA-N. The full InChI is InChI=1S/C16H20N2O4S.C15H20N2O3S/c1-12(2)16(18(20)11-19)10-23(21,22)9-13-7-14-5-3-4-6-15(14)17-8-13;1-11(2)15(17-18)10-21(19,20)9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11-12,16,20H,9-10H2,1-2H3;3-8,11,15,17-18H,9-10H2,1-2H3/t16-;/m1./s1.
What are the key properties of N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine?
N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine has a molecular weight of 644.82 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]formamide;N-[3-methyl-1-(quinolin-3-ylmethylsulfonyl)butan-2-yl]hydroxylamine is sourced from PubChem (CID 86591025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).