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]-3,3-difluoropyrrolidine-1-sulfonamide

C25H29F2N7O4S2 — CID 67998596

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]-3,3-difluoropyrrolidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H29F2N7O4S2/c1-3-17-12-18(31-40(37,38)32-11-9-25(26,27)15-32)13-20(17)23-30-29-22-14-28-24-21(34(22)23)8-10-33(24)39(35,36)19-6-4-16(2)5-7-19/h4-8,10,14,17-18,20,31H,3,9,11-13,15H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyQWAFHBPNMJFLKM-HBFSDRIKSA-N
MW593.68 g/mol
LogP3.07
Rot. Bonds7

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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-1-sulfonamide (PubChem CID 67998596) has the molecular formula C25H29F2N7O4S2 and a molecular weight of 593.68 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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-1-sulfonamide
PubChem CID67998596
Molecular FormulaC25H29F2N7O4S2
Molecular Weight593.68 g/mol
Exact Mass593.17
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]-3,3-difluoropyrrolidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H29F2N7O4S2/c1-3-17-12-18(31-40(37,38)32-11-9-25(26,27)15-32)13-20(17)23-30-29-22-14-28-24-21(34(22)23)8-10-33(24)39(35,36)19-6-4-16(2)5-7-19/h4-8,10,14,17-18,20,31H,3,9,11-13,15H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyQWAFHBPNMJFLKM-HBFSDRIKSA-N
XLogP3.07
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 53.07
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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-1-sulfonamide (CID 67998596) 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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)N2CCC(F)(F)C2)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]-3,3-difluoropyrrolidine-1-sulfonamide?
The InChIKey is QWAFHBPNMJFLKM-HBFSDRIKSA-N. The full InChI is InChI=1S/C25H29F2N7O4S2/c1-3-17-12-18(31-40(37,38)32-11-9-25(26,27)15-32)13-20(17)23-30-29-22-14-28-24-21(34(22)23)8-10-33(24)39(35,36)19-6-4-16(2)5-7-19/h4-8,10,14,17-18,20,31H,3,9,11-13,15H2,1-2H3/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]-3,3-difluoropyrrolidine-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]-3,3-difluoropyrrolidine-1-sulfonamide has a molecular weight of 593.68 g/mol, XLogP of 3.07, 7 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]-3,3-difluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 67998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).