(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide

C12H17BrN2O3S — CID 95285767

IUPAC(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)10(11(14)16)15-19(17,18)9-6-4-5-8(13)7-9/h4-7,10,15H,1-3H3,(H2,14,16)/t10-/m1/s1
InChIKeyDDURZVBGGRLYLD-SNVBAGLBSA-N
MW349.25 g/mol
LogP1.63
Rot. Bonds4

About (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide

(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide (PubChem CID 95285767) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide
PubChem CID95285767
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)10(11(14)16)15-19(17,18)9-6-4-5-8(13)7-9/h4-7,10,15H,1-3H3,(H2,14,16)/t10-/m1/s1
InChIKeyDDURZVBGGRLYLD-SNVBAGLBSA-N
XLogP1.63
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide (CID 95285767) is (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide is CC(C)(C)[C@H](NS(=O)(=O)c1cccc(Br)c1)C(N)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide?
The InChIKey is DDURZVBGGRLYLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2,3)10(11(14)16)15-19(17,18)9-6-4-5-8(13)7-9/h4-7,10,15H,1-3H3,(H2,14,16)/t10-/m1/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide?
(2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide has a molecular weight of 349.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)sulfonylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 95285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).