1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene

C19H23FN2O4S — CID 118578002

IUPAC1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene
SMILESCOc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(NS(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23FN2O4S/c1-19(2)15(11-26-16-9-6-13(20)10-17(16)25-3)18(19)12-4-7-14(8-5-12)22-27(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1
InChIKeyJLHHQJOSKRIHNY-YJBOKZPZSA-N
MW394.47 g/mol
LogP3.27
Rot. Bonds7

About 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene

1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene (PubChem CID 118578002) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene
PubChem CID118578002
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene
SMILESCOc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(NS(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23FN2O4S/c1-19(2)15(11-26-16-9-6-13(20)10-17(16)25-3)18(19)12-4-7-14(8-5-12)22-27(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1
InChIKeyJLHHQJOSKRIHNY-YJBOKZPZSA-N
XLogP3.27
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene?
The IUPAC name of 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene (CID 118578002) is 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene.
What is the SMILES notation for 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene?
The canonical SMILES for 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene is COc1cc(F)ccc1OC[C@H]1[C@H](c2ccc(NS(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene?
The InChIKey is JLHHQJOSKRIHNY-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-19(2)15(11-26-16-9-6-13(20)10-17(16)25-3)18(19)12-4-7-14(8-5-12)22-27(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18-/m0/s1.
What are the key properties of 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene?
1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene has a molecular weight of 394.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene is sourced from PubChem (CID 118578002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).