N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide

C31H41N3O3S — CID 145047243

IUPACN-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC1[C@H]2N(C)CC23Cc2ccc(O)cc2[C@@]1(CCN1CCC(N(C2CC2)S(=O)(=O)c2ccccc2)CC1)C3
InChIInChI=1S/C31H41N3O3S/c1-22-29-30(21-32(29)2)19-23-8-11-26(35)18-28(23)31(22,20-30)14-17-33-15-12-25(13-16-33)34(24-9-10-24)38(36,37)27-6-4-3-5-7-27/h3-8,11,18,22,24-25,29,35H,9-10,12-17,19-21H2,1-2H3/t22?,29-,30?,31+/m1/s1
InChIKeyLACACPBVPSACEO-BTLHVWRASA-N
MW535.75 g/mol
LogP4.23
Rot. Bonds7

About N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide

N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 145047243) has the molecular formula C31H41N3O3S and a molecular weight of 535.75 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID145047243
Molecular FormulaC31H41N3O3S
Molecular Weight535.75 g/mol
Exact Mass535.29
IUPAC NameN-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC1[C@H]2N(C)CC23Cc2ccc(O)cc2[C@@]1(CCN1CCC(N(C2CC2)S(=O)(=O)c2ccccc2)CC1)C3
InChIInChI=1S/C31H41N3O3S/c1-22-29-30(21-32(29)2)19-23-8-11-26(35)18-28(23)31(22,20-30)14-17-33-15-12-25(13-16-33)34(24-9-10-24)38(36,37)27-6-4-3-5-7-27/h3-8,11,18,22,24-25,29,35H,9-10,12-17,19-21H2,1-2H3/t22?,29-,30?,31+/m1/s1
InChIKeyLACACPBVPSACEO-BTLHVWRASA-N
XLogP4.23
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide with MolForge

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Related Compounds

N-cyclopropyl-N-[1-[4-(4-methylpiperidin-1-yl)-4-oxobutanoyl]piperidin-4-yl]benzenesulfonamide
CID 5173746
1-[2-[4-[benzenesulfonyl(cyclopropyl)amino]piperidin-1-yl]ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11397292
N-cyclopropyl-N-(oxan-4-yl)benzenesulfonamide
CID 110873083
N-tert-butyl-4-[[[(9R,10R)-6-hydroxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]-methylamino]methyl]piperidine-1-carboxamide
CID 144958186
(1R,9R,13R)-1-[2-(dimethylamino)ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 131985527
N-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]-N-phenyl-3,5-bis(trifluoromethyl)benzamide
CID 25235462
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 47130910
(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 140641115
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide
CID 3042929
N-[4-[[4-[cyclopropyl-(1-propylpiperidin-4-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
CID 4143732

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide (CID 145047243) is N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide is CC1[C@H]2N(C)CC23Cc2ccc(O)cc2[C@@]1(CCN1CCC(N(C2CC2)S(=O)(=O)c2ccccc2)CC1)C3.
What is the InChIKey of N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is LACACPBVPSACEO-BTLHVWRASA-N. The full InChI is InChI=1S/C31H41N3O3S/c1-22-29-30(21-32(29)2)19-23-8-11-26(35)18-28(23)31(22,20-30)14-17-33-15-12-25(13-16-33)34(24-9-10-24)38(36,37)27-6-4-3-5-7-27/h3-8,11,18,22,24-25,29,35H,9-10,12-17,19-21H2,1-2H3/t22?,29-,30?,31+/m1/s1.
What are the key properties of N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide?
N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 535.75 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 145047243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).