N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide

C25H29F3N6O4S2 — CID 67997969

IUPACN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)CCCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H29F3N6O4S2/c1-3-17-13-18(32-39(35,36)12-4-10-25(26,27)28)14-20(17)23-31-30-22-15-29-24-21(34(22)23)9-11-33(24)40(37,38)19-7-5-16(2)6-8-19/h5-9,11,15,17-18,20,32H,3-4,10,12-14H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeySWDLTOBIVCFUKI-HBFSDRIKSA-N
MW598.67 g/mol
LogP4.16
Rot. Bonds9

About N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 67997969) has the molecular formula C25H29F3N6O4S2 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID67997969
Molecular FormulaC25H29F3N6O4S2
Molecular Weight598.67 g/mol
Exact Mass598.16
IUPAC NameN-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)CCCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H29F3N6O4S2/c1-3-17-13-18(32-39(35,36)12-4-10-25(26,27)28)14-20(17)23-31-30-22-15-29-24-21(34(22)23)9-11-33(24)40(37,38)19-7-5-16(2)6-8-19/h5-9,11,15,17-18,20,32H,3-4,10,12-14H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeySWDLTOBIVCFUKI-HBFSDRIKSA-N
XLogP4.16
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 67997969) is N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)CCCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is SWDLTOBIVCFUKI-HBFSDRIKSA-N. The full InChI is InChI=1S/C25H29F3N6O4S2/c1-3-17-13-18(32-39(35,36)12-4-10-25(26,27)28)14-20(17)23-31-30-22-15-29-24-21(34(22)23)9-11-33(24)40(37,38)19-7-5-16(2)6-8-19/h5-9,11,15,17-18,20,32H,3-4,10,12-14H2,1-2H3/t17-,18+,20+/m1/s1.
What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 598.67 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 67997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).