2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide

C14H21BrClNO2S — CID 114363367

IUPAC2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H21BrClNO2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h8-9H,4-7,10H2,1-3H3
InChIKeyICIMTJRPEXCYQS-UHFFFAOYSA-N
MW382.75 g/mol
LogP4.31
Rot. Bonds7

About 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide

2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide (PubChem CID 114363367) has the molecular formula C14H21BrClNO2S and a molecular weight of 382.75 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
PubChem CID114363367
Molecular FormulaC14H21BrClNO2S
Molecular Weight382.75 g/mol
Exact Mass381.02
IUPAC Name2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(CCl)cc(C)c1Br
InChIInChI=1S/C14H21BrClNO2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h8-9H,4-7,10H2,1-3H3
InChIKeyICIMTJRPEXCYQS-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 114363633
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 114363680
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627
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-enylbenzenesulfonamide
CID 114363266
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
5-amino-2,3-dimethyl-N,N-dipropylbenzenesulfonamide
CID 28551352
5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 114363734

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide (CID 114363367) is 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc(CCl)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide?
The InChIKey is ICIMTJRPEXCYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide?
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide has a molecular weight of 382.75 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 114363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).