N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

C21H32FN3O3S — CID 59230303

IUPACN-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(C(=O)N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15(2)29(27,28)24-17-7-5-16(6-8-17)14-23-18-9-10-19(20(22)13-18)21(26)25-11-3-4-12-25/h9-10,13,15-17,23-24H,3-8,11-12,14H2,1-2H3
InChIKeyIHYXWFSUMCOWQM-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.36
Rot. Bonds7

About N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59230303) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59230303
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC NameN-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(C(=O)N3CCCC3)c(F)c2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15(2)29(27,28)24-17-7-5-16(6-8-17)14-23-18-9-10-19(20(22)13-18)21(26)25-11-3-4-12-25/h9-10,13,15-17,23-24H,3-8,11-12,14H2,1-2H3
InChIKeyIHYXWFSUMCOWQM-UHFFFAOYSA-N
XLogP3.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N,N-dimethyl-4-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]benzamide;N-[4-[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide;2-fluoro-N,N-dimethyl-5-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]benzamide;3-fluoro-N,N-dimethyl-5-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]benzamide;N-[4-[[3-fluoro-5-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide;N-[4-[[4-fluoro-3-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 158181622
N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939329
N-[4-[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]ethanesulfonamide;4-[[4-(ethylsulfonylamino)cyclohexyl]methylamino]-2,6-difluoro-N,N-dimethylbenzamide;5-[[4-(ethylsulfonylamino)cyclohexyl]methylamino]-2-fluoro-N,N-dimethylbenzamide;N-[4-[[4-fluoro-3-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]ethanesulfonamide
CID 161009635
N-[3-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]phenyl]acetamide
CID 70938922
N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230320
N-[4-[(1H-indazol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939655
N-[4-[[3-(cyclopropylmethoxy)-4-methylanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230354
N-[4-[(1,3-benzoxazol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 59230270
N-(2-aminopropyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119050679
N-[4-[[3-(1,1,2,2-tetrafluoroethoxy)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376558
N-[4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939085
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59230303) is N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2ccc(C(=O)N3CCCC3)c(F)c2)CC1.
What is the InChIKey of N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is IHYXWFSUMCOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-15(2)29(27,28)24-17-7-5-16(6-8-17)14-23-18-9-10-19(20(22)13-18)21(26)25-11-3-4-12-25/h9-10,13,15-17,23-24H,3-8,11-12,14H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 425.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59230303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).