US10821115, Example 100269

C35H46ClN3O5S — CID 138669181

IUPAC—

SMILESC[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

InChIInChI=1S/C35H46ClN3O5S/c1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t23-,24+,27-,30+,34-,35+/m0/s1

InChIKeyOXPKNDNBTWKYPJ-RPCLRYCLSA-N

MW656.29 g/mol

LogP5.47

Rot. Bonds

About US10821115, Example 100269

US10821115, Example 100269 (PubChem CID 138669181) has the molecular formula C35H46ClN3O5S and a molecular weight of 656.29 g/mol.

Molecular Properties

Compound Name	US10821115, Example 100269
PubChem CID	138669181
Molecular Formula	C35H46ClN3O5S
Molecular Weight	656.29 g/mol
Exact Mass	655.28
IUPAC Name	—
SMILES	C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChI	InChI=1S/C35H46ClN3O5S/c1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t23-,24+,27-,30+,34-,35+/m0/s1
InChIKey	OXPKNDNBTWKYPJ-RPCLRYCLSA-N
XLogP	5.47
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.29
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of US10821115, Example 100269?

The IUPAC name of US10821115, Example 100269 (CID 138669181) is not available.

What is the SMILES notation for US10821115, Example 100269?

The canonical SMILES for US10821115, Example 100269 is C[C@@H]1[C@@H](C)CCC[C@@]2(COCCN2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of US10821115, Example 100269?

The InChIKey is OXPKNDNBTWKYPJ-RPCLRYCLSA-N. The full InChI is InChI=1S/C35H46ClN3O5S/c1-23-5-3-14-35(22-43-16-15-37-35)30-10-7-27(30)19-39-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-44-32-12-8-26(18-31(32)39)33(40)38-45(41,42)24(23)2/h8-9,11-12,17-18,23-24,27,30,37H,3-7,10,13-16,19-22H2,1-2H3,(H,38,40)/t23-,24+,27-,30+,34-,35+/m0/s1.

What are the key properties of US10821115, Example 100269?

US10821115, Example 100269 has a molecular weight of 656.29 g/mol, XLogP of 5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for US10821115, Example 100269 is sourced from PubChem (CID 138669181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).