2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

C12H11BrF3N3O2S — CID 68795832

IUPAC2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@]1(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCNC1
InChIInChI=1S/C12H11BrF3N3O2S/c13-9-2-1-8(12(14,15)16)5-10(9)22(20,21)19-11(6-17)3-4-18-7-11/h1-2,5,18-19H,3-4,7H2/t11-/m0/s1
InChIKeyDYWOQKFQMVJOMQ-NSHDSACASA-N
MW398.20 g/mol
LogP2.00
Rot. Bonds3

About 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 68795832) has the molecular formula C12H11BrF3N3O2S and a molecular weight of 398.20 g/mol. Its IUPAC name is 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID68795832
Molecular FormulaC12H11BrF3N3O2S
Molecular Weight398.20 g/mol
Exact Mass396.97
IUPAC Name2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESN#C[C@@]1(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCNC1
InChIInChI=1S/C12H11BrF3N3O2S/c13-9-2-1-8(12(14,15)16)5-10(9)22(20,21)19-11(6-17)3-4-18-7-11/h1-2,5,18-19H,3-4,7H2/t11-/m0/s1
InChIKeyDYWOQKFQMVJOMQ-NSHDSACASA-N
XLogP2.00
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 25195692
CID 25195692
CID 25196344
CID 25196344
CID 44465971
CID 44465971
CID 57918827
CID 57918827
CID 68796644
CID 68796644
CID 68797753
CID 68797753
CID 68852935
CID 68852935
CID 74405984
CID 74405984
CID 74406194
CID 74406194
CID 87578204
CID 87578204
CID 89142733
CID 89142733
CID 130368008
CID 130368008

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 68795832) is 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is N#C[C@@]1(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCNC1.
What is the InChIKey of 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DYWOQKFQMVJOMQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H11BrF3N3O2S/c13-9-2-1-8(12(14,15)16)5-10(9)22(20,21)19-11(6-17)3-4-18-7-11/h1-2,5,18-19H,3-4,7H2/t11-/m0/s1.
What are the key properties of 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.20 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3R)-3-cyanopyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68795832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).