1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea

C15H23FN4O3S — CID 125168777

IUPAC1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
SMILESCN1CCC[C@@H]1CCNC(=O)Nc1cc(NS(C)(=O)=O)ccc1F
InChIInChI=1S/C15H23FN4O3S/c1-20-9-3-4-12(20)7-8-17-15(21)18-14-10-11(5-6-13(14)16)19-24(2,22)23/h5-6,10,12,19H,3-4,7-9H2,1-2H3,(H2,17,18,21)/t12-/m1/s1
InChIKeySTBZYLMEPCRDAV-GFCCVEGCSA-N
MW358.44 g/mol
LogP1.80
Rot. Bonds6

About 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea

1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea (PubChem CID 125168777) has the molecular formula C15H23FN4O3S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
PubChem CID125168777
Molecular FormulaC15H23FN4O3S
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
SMILESCN1CCC[C@@H]1CCNC(=O)Nc1cc(NS(C)(=O)=O)ccc1F
InChIInChI=1S/C15H23FN4O3S/c1-20-9-3-4-12(20)7-8-17-15(21)18-14-10-11(5-6-13(14)16)19-24(2,22)23/h5-6,10,12,19H,3-4,7-9H2,1-2H3,(H2,17,18,21)/t12-/m1/s1
InChIKeySTBZYLMEPCRDAV-GFCCVEGCSA-N
XLogP1.80
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
N-[2-methyl-5-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 125169332
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 72857196
1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 99919601
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
3,4-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62416863
(2S)-N-[4-fluoro-3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 61178271
3-ethyl-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 133108313
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852910
(3aR,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 74241927
(3aR,4R,7S,7aS)-N-[2-fluoro-5-(methanesulfonamido)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 74247635

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea (CID 125168777) is 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea is CN1CCC[C@@H]1CCNC(=O)Nc1cc(NS(C)(=O)=O)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The InChIKey is STBZYLMEPCRDAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23FN4O3S/c1-20-9-3-4-12(20)7-8-17-15(21)18-14-10-11(5-6-13(14)16)19-24(2,22)23/h5-6,10,12,19H,3-4,7-9H2,1-2H3,(H2,17,18,21)/t12-/m1/s1.
What are the key properties of 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea has a molecular weight of 358.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 125168777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).