(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene

C17H20Cl2N2O5S — CID 90106430

IUPAC(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C12H14Cl2O3S.C5H6N2O2/c1-17-9-3-4-10(7-9)18(15,16)12-5-2-8(13)6-11(12)14;6-3-5(1-2-5)7-4(8)9/h2,5-6,9-10H,3-4,7H2,1H3;7H,1-2H2,(H,8,9)/t9-,10-;/m1./s1
InChIKeyFVVWIEYNJNCCDB-DHTOPLTISA-N
MW435.33 g/mol
LogP3.64
Rot. Bonds4

About (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene

(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene (PubChem CID 90106430) has the molecular formula C17H20Cl2N2O5S and a molecular weight of 435.33 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene
PubChem CID90106430
Molecular FormulaC17H20Cl2N2O5S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Name(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C12H14Cl2O3S.C5H6N2O2/c1-17-9-3-4-10(7-9)18(15,16)12-5-2-8(13)6-11(12)14;6-3-5(1-2-5)7-4(8)9/h2,5-6,9-10H,3-4,7H2,1H3;7H,1-2H2,(H,8,9)/t9-,10-;/m1./s1
InChIKeyFVVWIEYNJNCCDB-DHTOPLTISA-N
XLogP3.64
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene (CID 90106430) is (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2Cl)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene?
The InChIKey is FVVWIEYNJNCCDB-DHTOPLTISA-N. The full InChI is InChI=1S/C12H14Cl2O3S.C5H6N2O2/c1-17-9-3-4-10(7-9)18(15,16)12-5-2-8(13)6-11(12)14;6-3-5(1-2-5)7-4(8)9/h2,5-6,9-10H,3-4,7H2,1H3;7H,1-2H2,(H,8,9)/t9-,10-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene?
(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene has a molecular weight of 435.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene is sourced from PubChem (CID 90106430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).