(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C20H16ClN3O4S2 — CID 52951970

IUPAC(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nn3cc(Cl)ccc3c2s1)C(=O)O
InChIInChI=1S/C20H16ClN3O4S2/c1-11-17(12-5-3-2-4-6-12)20(11,19(25)26)23-30(27,28)16-9-14-18(29-16)15-8-7-13(21)10-24(15)22-14/h2-11,17,23H,1H3,(H,25,26)/t11-,17-,20+/m1/s1
InChIKeyQVFLVOHFXMNIFB-JSZUHDFRSA-N
MW461.95 g/mol
LogP3.74
Rot. Bonds5

About (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 52951970) has the molecular formula C20H16ClN3O4S2 and a molecular weight of 461.95 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID52951970
Molecular FormulaC20H16ClN3O4S2
Molecular Weight461.95 g/mol
Exact Mass461.03
IUPAC Name(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nn3cc(Cl)ccc3c2s1)C(=O)O
InChIInChI=1S/C20H16ClN3O4S2/c1-11-17(12-5-3-2-4-6-12)20(11,19(25)26)23-30(27,28)16-9-14-18(29-16)15-8-7-13(21)10-24(15)22-14/h2-11,17,23H,1H3,(H,25,26)/t11-,17-,20+/m1/s1
InChIKeyQVFLVOHFXMNIFB-JSZUHDFRSA-N
XLogP3.74
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 52951970) is (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nn3cc(Cl)ccc3c2s1)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is QVFLVOHFXMNIFB-JSZUHDFRSA-N. The full InChI is InChI=1S/C20H16ClN3O4S2/c1-11-17(12-5-3-2-4-6-12)20(11,19(25)26)23-30(27,28)16-9-14-18(29-16)15-8-7-13(21)10-24(15)22-14/h2-11,17,23H,1H3,(H,25,26)/t11-,17-,20+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52951970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).