1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride

C28H32Cl2N4O4S — CID 158202615

IUPAC1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1)c1cc(N2CCOCC2)ccc1Cl.[Cl-]
InChIInChI=1S/C28H31ClN4O4S.ClH/c1-19(26-15-24(6-9-27(26)29)33-10-12-37-13-11-33)31-28(34)32-23-4-7-25(8-5-23)38(35,36)18-20-2-3-21-16-30-17-22(21)14-20;/h2-9,14-15,19,30H,10-13,16-18H2,1H3,(H2,31,32,34);1H
InChIKeyNANBUCQAHYTORI-UHFFFAOYSA-N
MW591.56 g/mol
LogP0.61
Rot. Bonds7

About 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride

1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride (PubChem CID 158202615) has the molecular formula C28H32Cl2N4O4S and a molecular weight of 591.56 g/mol. Its IUPAC name is 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride.

Molecular Properties

Compound Name1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride
PubChem CID158202615
Molecular FormulaC28H32Cl2N4O4S
Molecular Weight591.56 g/mol
Exact Mass590.15
IUPAC Name1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1)c1cc(N2CCOCC2)ccc1Cl.[Cl-]
InChIInChI=1S/C28H31ClN4O4S.ClH/c1-19(26-15-24(6-9-27(26)29)33-10-12-37-13-11-33)31-28(34)32-23-4-7-25(8-5-23)38(35,36)18-20-2-3-21-16-30-17-22(21)14-20;/h2-9,14-15,19,30H,10-13,16-18H2,1H3,(H2,31,32,34);1H
InChIKeyNANBUCQAHYTORI-UHFFFAOYSA-N
XLogP0.61
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165037922
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
CID 158576514
3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
CID 140810583
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945516
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride?
The IUPAC name of 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride (CID 158202615) is 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride.
What is the SMILES notation for 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride?
The canonical SMILES for 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1)c1cc(N2CCOCC2)ccc1Cl.[Cl-].
What is the InChIKey of 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride?
The InChIKey is NANBUCQAHYTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4S.ClH/c1-19(26-15-24(6-9-27(26)29)33-10-12-37-13-11-33)31-28(34)32-23-4-7-25(8-5-23)38(35,36)18-20-2-3-21-16-30-17-22(21)14-20;/h2-9,14-15,19,30H,10-13,16-18H2,1H3,(H2,31,32,34);1H.
What are the key properties of 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride?
1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride has a molecular weight of 591.56 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride is sourced from PubChem (CID 158202615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).