4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide

C34H35ClN2O5S — CID 166863993

IUPAC4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide
SMILESCOc1ccc(COc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2S(=O)N(C)C)cc1
InChIInChI=1S/C34H35ClN2O5S/c1-37(2)43(38)33-18-24(30(35)19-32(33)40-21-23-8-10-25(39-3)11-9-23)22-41-34(15-16-34)29-20-36-17-14-27(29)28-6-4-5-7-31(28)42-26-12-13-26/h4-11,14,17-20,26H,12-13,15-16,21-22H2,1-3H3
InChIKeyCYGCQWYDFAVQPG-UHFFFAOYSA-N
MW619.18 g/mol
LogP7.32
Rot. Bonds13

About 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide (PubChem CID 166863993) has the molecular formula C34H35ClN2O5S and a molecular weight of 619.18 g/mol. Its IUPAC name is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide.

Molecular Properties

Compound Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide
PubChem CID166863993
Molecular FormulaC34H35ClN2O5S
Molecular Weight619.18 g/mol
Exact Mass618.20
IUPAC Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide
SMILESCOc1ccc(COc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2S(=O)N(C)C)cc1
InChIInChI=1S/C34H35ClN2O5S/c1-37(2)43(38)33-18-24(30(35)19-32(33)40-21-23-8-10-25(39-3)11-9-23)22-41-34(15-16-34)29-20-36-17-14-27(29)28-6-4-5-7-31(28)42-26-12-13-26/h4-11,14,17-20,26H,12-13,15-16,21-22H2,1-3H3
InChIKeyCYGCQWYDFAVQPG-UHFFFAOYSA-N
XLogP7.32
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.18
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide?
The IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide (CID 166863993) is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide.
What is the SMILES notation for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide?
The canonical SMILES for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide is COc1ccc(COc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2S(=O)N(C)C)cc1.
What is the InChIKey of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide?
The InChIKey is CYGCQWYDFAVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O5S/c1-37(2)43(38)33-18-24(30(35)19-32(33)40-21-23-8-10-25(39-3)11-9-23)22-41-34(15-16-34)29-20-36-17-14-27(29)28-6-4-5-7-31(28)42-26-12-13-26/h4-11,14,17-20,26H,12-13,15-16,21-22H2,1-3H3.
What are the key properties of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide?
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide has a molecular weight of 619.18 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 166863993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).