N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide

C17H24BrF2NO3S — CID 22567665

IUPACN-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCC(OCCCCBr)CC1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24BrF2NO3S/c1-21(25(22,23)15-8-9-16(19)17(20)12-15)13-4-6-14(7-5-13)24-11-3-2-10-18/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyNYZAXJWRZFNNNM-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.09
Rot. Bonds8

About N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide

N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 22567665) has the molecular formula C17H24BrF2NO3S and a molecular weight of 440.35 g/mol. Its IUPAC name is N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
PubChem CID22567665
Molecular FormulaC17H24BrF2NO3S
Molecular Weight440.35 g/mol
Exact Mass439.06
IUPAC NameN-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCC(OCCCCBr)CC1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24BrF2NO3S/c1-21(25(22,23)15-8-9-16(19)17(20)12-15)13-4-6-14(7-5-13)24-11-3-2-10-18/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyNYZAXJWRZFNNNM-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide (CID 22567665) is N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide is CN(C1CCC(OCCCCBr)CC1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is NYZAXJWRZFNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2NO3S/c1-21(25(22,23)15-8-9-16(19)17(20)12-15)13-4-6-14(7-5-13)24-11-3-2-10-18/h8-9,12-14H,2-7,10-11H2,1H3.
What are the key properties of N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 440.35 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromobutoxy)cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 22567665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).