2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C14H20BrNO3S — CID 114363269

IUPAC2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-5-6-16(10(2)3)20(18,19)13-8-12(9-17)7-11(4)14(13)15/h5,7-8,10,17H,1,6,9H2,2-4H3
InChIKeyKBEKBTMKNLFWOS-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.83
Rot. Bonds6

About 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 114363269) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID114363269
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-5-6-16(10(2)3)20(18,19)13-8-12(9-17)7-11(4)14(13)15/h5,7-8,10,17H,1,6,9H2,2-4H3
InChIKeyKBEKBTMKNLFWOS-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 114363734
2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
CID 114365624
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61059880
2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
CID 114363049
2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 105123204
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363195

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 114363269) is 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(CO)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is KBEKBTMKNLFWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-5-6-16(10(2)3)20(18,19)13-8-12(9-17)7-11(4)14(13)15/h5,7-8,10,17H,1,6,9H2,2-4H3.
What are the key properties of 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 114363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).