2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide

C15H21BrClNO2S — CID 114363627

IUPAC2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(CCl)cc(S(=O)(=O)N(C)CC2CCCC2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-7-13(9-17)8-14(15(11)16)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyXDXICVWPOIMWDQ-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.31
Rot. Bonds5

About 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide

2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide (PubChem CID 114363627) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
PubChem CID114363627
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(CCl)cc(S(=O)(=O)N(C)CC2CCCC2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-7-13(9-17)8-14(15(11)16)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyXDXICVWPOIMWDQ-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
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-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
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
3-amino-2-bromo-5-chloro-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63633294
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
5-bromo-N-(cyclohexylmethyl)-N,4-dimethylthiophene-2-sulfonamide
CID 79994846
3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107402760
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81427428
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81488130
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
4-amino-2-bromo-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63631384

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide (CID 114363627) is 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide is Cc1cc(CCl)cc(S(=O)(=O)N(C)CC2CCCC2)c1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is XDXICVWPOIMWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-11-7-13(9-17)8-14(15(11)16)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide?
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 394.76 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 114363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).