2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide

C13H13Br2NO2S — CID 115556480

IUPAC2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2NO2S/c1-2-7-16(9-10-3-4-10)19(17,18)13-6-5-11(14)8-12(13)15/h1,5-6,8,10H,3-4,7,9H2
InChIKeyFOOAVXGPUDAYIR-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.25
Rot. Bonds5

About 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide

2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 115556480) has the molecular formula C13H13Br2NO2S and a molecular weight of 407.13 g/mol. Its IUPAC name is 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID115556480
Molecular FormulaC13H13Br2NO2S
Molecular Weight407.13 g/mol
Exact Mass404.90
IUPAC Name2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2NO2S/c1-2-7-16(9-10-3-4-10)19(17,18)13-6-5-11(14)8-12(13)15/h1,5-6,8,10H,3-4,7,9H2
InChIKeyFOOAVXGPUDAYIR-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054
N-(cyclopropylmethyl)-2,4-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 113334751
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 115556504
N-(cyclopropylmethyl)-5-fluoro-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 115556481
N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 80965589
2,5-dichloro-N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-sulfonamide
CID 113334782
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2,5-dibromo-N,N-bis(cyclopropylmethyl)-4-methylbenzenesulfonamide
CID 81435152
N-(cyclopropylmethyl)-N-prop-2-ynylcyclopropanesulfonamide
CID 115556536
2,4-dibromo-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608617
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789
4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
CID 107033416

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide (CID 115556480) is 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC1CC1)S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is FOOAVXGPUDAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S/c1-2-7-16(9-10-3-4-10)19(17,18)13-6-5-11(14)8-12(13)15/h1,5-6,8,10H,3-4,7,9H2.
What are the key properties of 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide?
2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 407.13 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 115556480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).