N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide

C19H21ClFNO4S2 — CID 19785614

IUPACN-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
SMILESCOC1(c2cc(F)cc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H21ClFNO4S2/c1-25-19(5-7-26-8-6-19)13-9-14(21)11-16(10-13)27-15-3-4-18(17(20)12-15)22-28(2,23)24/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyUDZBJKKWHBHNNJ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.65
Rot. Bonds6

About N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide

N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide (PubChem CID 19785614) has the molecular formula C19H21ClFNO4S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
PubChem CID19785614
Molecular FormulaC19H21ClFNO4S2
Molecular Weight445.97 g/mol
Exact Mass445.06
IUPAC NameN-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
SMILESCOC1(c2cc(F)cc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H21ClFNO4S2/c1-25-19(5-7-26-8-6-19)13-9-14(21)11-16(10-13)27-15-3-4-18(17(20)12-15)22-28(2,23)24/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyUDZBJKKWHBHNNJ-UHFFFAOYSA-N
XLogP4.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785597
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
CID 54390264
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 57117829
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine
CID 18654036
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
CID 19764814
N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine
CID 154072375
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
CID 18654053
4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
CID 19764786
3-chloro-4-(methanesulfonamido)-N-(2-morpholin-4-ylethyl)benzamide
CID 43910063
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide (CID 19785614) is N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide is COC1(c2cc(F)cc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1.
What is the InChIKey of N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The InChIKey is UDZBJKKWHBHNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S2/c1-25-19(5-7-26-8-6-19)13-9-14(21)11-16(10-13)27-15-3-4-18(17(20)12-15)22-28(2,23)24/h3-4,9-12,22H,5-8H2,1-2H3.
What are the key properties of N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide has a molecular weight of 445.97 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide is sourced from PubChem (CID 19785614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).