cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine

C18H25ClN2O3S — CID 129315957

IUPACcis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine
SMILESCN(C)[C@H]1CC[C@@H](S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C18H25ClN2O3S/c1-18(2,3)17-20-14-9-8-13(19)16(15(14)24-17)25(22,23)12-7-6-11(10-12)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/t11-,12+/m0/s1
InChIKeyUDQCONCQTBPXIU-NWDGAFQWSA-N
MW384.93 g/mol
LogP4.04
Rot. Bonds3

About cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine

cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine (PubChem CID 129315957) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine
PubChem CID129315957
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Namecis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine
SMILESCN(C)[C@H]1CC[C@@H](S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C18H25ClN2O3S/c1-18(2,3)17-20-14-9-8-13(19)16(15(14)24-17)25(22,23)12-7-6-11(10-12)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/t11-,12+/m0/s1
InChIKeyUDQCONCQTBPXIU-NWDGAFQWSA-N
XLogP4.04
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine 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 cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine (CID 129315957) is cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine is CN(C)[C@H]1CC[C@@H](S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1.
What is the InChIKey of cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine?
The InChIKey is UDQCONCQTBPXIU-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-18(2,3)17-20-14-9-8-13(19)16(15(14)24-17)25(22,23)12-7-6-11(10-12)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine?
cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine has a molecular weight of 384.93 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-N,N-dimethylcyclopentan-1-amine is sourced from PubChem (CID 129315957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).