1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide

C18H22Cl2N6O2S — CID 137072840

IUPAC1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
SMILESCCC1CC(NS(=O)(=O)CC2CC2(Cl)Cl)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22Cl2N6O2S/c1-2-10-5-12(25-29(27,28)9-11-7-18(11,19)20)6-13(10)17-24-23-15-8-22-16-14(26(15)17)3-4-21-16/h3-4,8,10-13,21,25H,2,5-7,9H2,1H3
InChIKeyXPMSRLVVIKMVNR-UHFFFAOYSA-N
MW457.39 g/mol
LogP2.99
Rot. Bonds6

About 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide

1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide (PubChem CID 137072840) has the molecular formula C18H22Cl2N6O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
PubChem CID137072840
Molecular FormulaC18H22Cl2N6O2S
Molecular Weight457.39 g/mol
Exact Mass456.09
IUPAC Name1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
SMILESCCC1CC(NS(=O)(=O)CC2CC2(Cl)Cl)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H22Cl2N6O2S/c1-2-10-5-12(25-29(27,28)9-11-7-18(11,19)20)6-13(10)17-24-23-15-8-22-16-14(26(15)17)3-4-21-16/h3-4,8,10-13,21,25H,2,5-7,9H2,1H3
InChIKeyXPMSRLVVIKMVNR-UHFFFAOYSA-N
XLogP2.99
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 162569422
2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide
CID 137166989
5-[[(1R,3S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile;5-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 158359538
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
12-[(1S,2R,4S)-2-ethyl-4-[[(2R)-2-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158984960
N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-N-(2-hydroxyethyl)cyclopropanesulfonamide
CID 137090050
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
CID 159207778
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 146692690

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide?
The IUPAC name of 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide (CID 137072840) is 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide.
What is the SMILES notation for 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide?
The canonical SMILES for 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide is CCC1CC(NS(=O)(=O)CC2CC2(Cl)Cl)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide?
The InChIKey is XPMSRLVVIKMVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O2S/c1-2-10-5-12(25-29(27,28)9-11-7-18(11,19)20)6-13(10)17-24-23-15-8-22-16-14(26(15)17)3-4-21-16/h3-4,8,10-13,21,25H,2,5-7,9H2,1H3.
What are the key properties of 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide?
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide has a molecular weight of 457.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide is sourced from PubChem (CID 137072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).