N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride

C21H24Cl2F2N2O2S — CID 67358603

IUPACN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCc2cccc3c2C1CC3)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C21H23ClF2N2O2S.ClH/c22-16-12-20(18(24)13-17(16)23)29(27,28)25-9-1-2-10-26-11-8-15-5-3-4-14-6-7-19(26)21(14)15;/h3-5,12-13,19,25H,1-2,6-11H2;1H
InChIKeyASAOKXYTVHWQDQ-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.64
Rot. Bonds7

About N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride

N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride (PubChem CID 67358603) has the molecular formula C21H24Cl2F2N2O2S and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride
PubChem CID67358603
Molecular FormulaC21H24Cl2F2N2O2S
Molecular Weight477.40 g/mol
Exact Mass476.09
IUPAC NameN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCc2cccc3c2C1CC3)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C21H23ClF2N2O2S.ClH/c22-16-12-20(18(24)13-17(16)23)29(27,28)25-9-1-2-10-26-11-8-15-5-3-4-14-6-7-19(26)21(14)15;/h3-5,12-13,19,25H,1-2,6-11H2;1H
InChIKeyASAOKXYTVHWQDQ-UHFFFAOYSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 11684213
2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67358248
2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67359417
3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide
CID 11684822
3-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propan-1-amine
CID 23133276
N-[4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 67359193
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide
CID 159688137
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
5-chloro-N-(6-pyrrolidin-1-ylhexyl)naphthalene-1-sulfonamide
CID 56955991
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride (CID 67358603) is N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCCCCN1CCc2cccc3c2C1CC3)c1cc(Cl)c(F)cc1F.
What is the InChIKey of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride?
The InChIKey is ASAOKXYTVHWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2O2S.ClH/c22-16-12-20(18(24)13-17(16)23)29(27,28)25-9-1-2-10-26-11-8-15-5-3-4-14-6-7-19(26)21(14)15;/h3-5,12-13,19,25H,1-2,6-11H2;1H.
What are the key properties of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride?
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride has a molecular weight of 477.40 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 67358603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).