N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide

C13H20BrNO3S — CID 80672135

IUPACN-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCBr)C(C)C)cc1
InChIInChI=1S/C13H20BrNO3S/c1-11(2)15(10-4-9-14)19(16,17)13-7-5-12(18-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyLHXXXKXZZFLIMX-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.88
Rot. Bonds7

About N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide

N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 80672135) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID80672135
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC NameN-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCBr)C(C)C)cc1
InChIInChI=1S/C13H20BrNO3S/c1-11(2)15(10-4-9-14)19(16,17)13-7-5-12(18-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyLHXXXKXZZFLIMX-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
4-(bromomethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 65480215
N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
CID 77044628
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
CID 80672347
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
CID 83180710

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide (CID 80672135) is N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCBr)C(C)C)cc1.
What is the InChIKey of N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LHXXXKXZZFLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-11(2)15(10-4-9-14)19(16,17)13-7-5-12(18-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide?
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 80672135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).