(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide

C26H30F3N7O4S2 — CID 67998987

IUPAC(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCC[C@H]2C(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H30F3N7O4S2/c1-3-17-13-18(33-42(39,40)34-11-4-5-22(34)26(27,28)29)14-20(17)24-32-31-23-15-30-25-21(36(23)24)10-12-35(25)41(37,38)19-8-6-16(2)7-9-19/h6-10,12,15,17-18,20,22,33H,3-5,11,13-14H2,1-2H3/t17-,18+,20+,22+/m1/s1
InChIKeyASYIFEBYJFVANZ-RQIDZSJNSA-N
MW625.70 g/mol
LogP3.76
Rot. Bonds7

About (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide

(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide (PubChem CID 67998987) has the molecular formula C26H30F3N7O4S2 and a molecular weight of 625.70 g/mol. Its IUPAC name is (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
PubChem CID67998987
Molecular FormulaC26H30F3N7O4S2
Molecular Weight625.70 g/mol
Exact Mass625.18
IUPAC Name(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)N2CCC[C@H]2C(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H30F3N7O4S2/c1-3-17-13-18(33-42(39,40)34-11-4-5-22(34)26(27,28)29)14-20(17)24-32-31-23-15-30-25-21(36(23)24)10-12-35(25)41(37,38)19-8-6-16(2)7-9-19/h6-10,12,15,17-18,20,22,33H,3-5,11,13-14H2,1-2H3/t17-,18+,20+,22+/m1/s1
InChIKeyASYIFEBYJFVANZ-RQIDZSJNSA-N
XLogP3.76
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.70
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The IUPAC name of (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide (CID 67998987) is (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The canonical SMILES for (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)N2CCC[C@H]2C(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
The InChIKey is ASYIFEBYJFVANZ-RQIDZSJNSA-N. The full InChI is InChI=1S/C26H30F3N7O4S2/c1-3-17-13-18(33-42(39,40)34-11-4-5-22(34)26(27,28)29)14-20(17)24-32-31-23-15-30-25-21(36(23)24)10-12-35(25)41(37,38)19-8-6-16(2)7-9-19/h6-10,12,15,17-18,20,22,33H,3-5,11,13-14H2,1-2H3/t17-,18+,20+,22+/m1/s1.
What are the key properties of (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide?
(2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide has a molecular weight of 625.70 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 67998987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).