N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide

C21H32FN3O3S — CID 68983750

IUPACN-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15(2)13-20(23-3)21(26)24-11-9-18(10-12-24)25(17-7-8-17)29(27,28)19-6-4-5-16(22)14-19/h4-6,14-15,17-18,20,23H,7-13H2,1-3H3/t20-/m0/s1
InChIKeyKHAADEPYFRVDFL-FQEVSTJZSA-N
MW425.57 g/mol
LogP2.60
Rot. Bonds8

About N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide

N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 68983750) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID68983750
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC NameN-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15(2)13-20(23-3)21(26)24-11-9-18(10-12-24)25(17-7-8-17)29(27,28)19-6-4-5-16(22)14-19/h4-6,14-15,17-18,20,23H,7-13H2,1-3H3/t20-/m0/s1
InChIKeyKHAADEPYFRVDFL-FQEVSTJZSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-[(2R)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11669562
(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 68986321
N-cyclopropyl-N-[1-[2-(methylamino)-3-(3-methylphenyl)propanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 68984680
N-cyclopropyl-N-[1-[(2S)-4-methyl-2-(3-methylbutylamino)pentanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24877155
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
2-[cyclopropyl-(3-fluorophenyl)sulfonylamino]acetic acid
CID 54946257
N-[(3S)-1-(3-amino-5-methylhexanoyl)piperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 24877270
3-fluoro-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 110285662
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
3-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94217942
4-methyl-2-(methylamino)-1-piperidin-1-ylpentan-1-one
CID 110838084
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide (CID 68983750) is N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide is CN[C@@H](CC(C)C)C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is KHAADEPYFRVDFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-15(2)13-20(23-3)21(26)24-11-9-18(10-12-24)25(17-7-8-17)29(27,28)19-6-4-5-16(22)14-19/h4-6,14-15,17-18,20,23H,7-13H2,1-3H3/t20-/m0/s1.
What are the key properties of N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide?
N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 425.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 68983750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).