(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide

C24H26F3N3O7S2 — CID 90106683

IUPAC(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H20F3NO5S2.C5H6N2O2/c1-28-14-5-8-16(11-14)29(24,25)18-9-4-13(10-17(18)19(20,21)22)12-2-6-15(7-3-12)30(23,26)27;6-3-5(1-2-5)7-4(8)9/h2-4,6-7,9-10,14,16H,5,8,11H2,1H3,(H2,23,26,27);7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1
InChIKeyXBBAEEGEWHTTPR-VNYZMKMESA-N
MW589.61 g/mol
LogP3.67
Rot. Bonds6

About (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 90106683) has the molecular formula C24H26F3N3O7S2 and a molecular weight of 589.61 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID90106683
Molecular FormulaC24H26F3N3O7S2
Molecular Weight589.61 g/mol
Exact Mass589.12
IUPAC Name(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H20F3NO5S2.C5H6N2O2/c1-28-14-5-8-16(11-14)29(24,25)18-9-4-13(10-17(18)19(20,21)22)12-2-6-15(7-3-12)30(23,26)27;6-3-5(1-2-5)7-4(8)9/h2-4,6-7,9-10,14,16H,5,8,11H2,1H3,(H2,23,26,27);7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1
InChIKeyXBBAEEGEWHTTPR-VNYZMKMESA-N
XLogP3.67
TPSA176.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 90106683) is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is XBBAEEGEWHTTPR-VNYZMKMESA-N. The full InChI is InChI=1S/C19H20F3NO5S2.C5H6N2O2/c1-28-14-5-8-16(11-14)29(24,25)18-9-4-13(10-17(18)19(20,21)22)12-2-6-15(7-3-12)30(23,26)27;6-3-5(1-2-5)7-4(8)9/h2-4,6-7,9-10,14,16H,5,8,11H2,1H3,(H2,23,26,27);7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide?
(1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 589.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90106683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).