2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide

C14H20BrNO3S — CID 114363295

IUPAC2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCC(C)C2CC2)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-9-5-11(8-17)6-13(14(9)15)20(18,19)16-7-10(2)12-3-4-12/h5-6,10,12,16-17H,3-4,7-8H2,1-2H3
InChIKeyDYIOLPWSVSMRMX-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.57
Rot. Bonds6

About 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide

2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide (PubChem CID 114363295) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
PubChem CID114363295
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCC(C)C2CC2)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-9-5-11(8-17)6-13(14(9)15)20(18,19)16-7-10(2)12-3-4-12/h5-6,10,12,16-17H,3-4,7-8H2,1-2H3
InChIKeyDYIOLPWSVSMRMX-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363296
5-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 113226818
5-amino-4-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 114626150
N-(2-cyclopropylpropyl)-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102704121
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1-methylcyclopentyl)benzenesulfonamide
CID 114363214
2-bromo-N-(furan-2-ylmethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363027
2-bromo-5-(hydroxymethyl)-3-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218435
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423616
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide (CID 114363295) is 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide is Cc1cc(CO)cc(S(=O)(=O)NCC(C)C2CC2)c1Br.
What is the InChIKey of 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
The InChIKey is DYIOLPWSVSMRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-9-5-11(8-17)6-13(14(9)15)20(18,19)16-7-10(2)12-3-4-12/h5-6,10,12,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide?
2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 114363295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).