(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide

C19H24BrN3O4S — CID 27170126

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide
SMILESCc1cc(C)c(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)c(=O)[nH]1
InChIInChI=1S/C19H24BrN3O4S/c1-11(2)17(23-28(26,27)15-7-5-14(20)6-8-15)19(25)21-10-16-12(3)9-13(4)22-18(16)24/h5-9,11,17,23H,10H2,1-4H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyHHINMYLVACTWEA-KRWDZBQOSA-N
MW470.39 g/mol
LogP2.37
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide (PubChem CID 27170126) has the molecular formula C19H24BrN3O4S and a molecular weight of 470.39 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide
PubChem CID27170126
Molecular FormulaC19H24BrN3O4S
Molecular Weight470.39 g/mol
Exact Mass469.07
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide
SMILESCc1cc(C)c(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)c(=O)[nH]1
InChIInChI=1S/C19H24BrN3O4S/c1-11(2)17(23-28(26,27)15-7-5-14(20)6-8-15)19(25)21-10-16-12(3)9-13(4)22-18(16)24/h5-9,11,17,23H,10H2,1-4H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyHHINMYLVACTWEA-KRWDZBQOSA-N
XLogP2.37
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide (CID 27170126) is (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide is Cc1cc(C)c(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide?
The InChIKey is HHINMYLVACTWEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrN3O4S/c1-11(2)17(23-28(26,27)15-7-5-14(20)6-8-15)19(25)21-10-16-12(3)9-13(4)22-18(16)24/h5-9,11,17,23H,10H2,1-4H3,(H,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide has a molecular weight of 470.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 27170126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).