N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide

C24H28N6O4S2 — CID 67998837

IUPACN-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H28N6O4S2/c1-3-18-12-17(27-35(31,32)19-8-9-19)15-28(18)23-14-25-22-13-26-24-21(30(22)23)10-11-29(24)36(33,34)20-6-4-16(2)5-7-20/h4-7,10-11,13-14,17-19,27H,3,8-9,12,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFPXCWPWHKXLYCZ-ZWKOTPCHSA-N
MW528.66 g/mol
LogP2.67
Rot. Bonds7

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

N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 67998837) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID67998837
Molecular FormulaC24H28N6O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
IUPAC NameN-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H28N6O4S2/c1-3-18-12-17(27-35(31,32)19-8-9-19)15-28(18)23-14-25-22-13-26-24-21(30(22)23)10-11-29(24)36(33,34)20-6-4-16(2)5-7-20/h4-7,10-11,13-14,17-19,27H,3,8-9,12,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFPXCWPWHKXLYCZ-ZWKOTPCHSA-N
XLogP2.67
TPSA118.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide (CID 67998837) is N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is FPXCWPWHKXLYCZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-3-18-12-17(27-35(31,32)19-8-9-19)15-28(18)23-14-25-22-13-26-24-21(30(22)23)10-11-29(24)36(33,34)20-6-4-16(2)5-7-20/h4-7,10-11,13-14,17-19,27H,3,8-9,12,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 528.66 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-ethyl-1-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 67998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).