1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea

C27H30ClN3O4S — CID 130467001

IUPAC1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)N[C@@H](C)c1cccc(C)c1Cl
InChIInChI=1S/C27H30ClN3O4S/c1-17-5-4-6-23(26(17)28)18(2)30-27(32)31-24-10-9-22(14-25(24)35-3)36(33,34)16-19-7-8-21-15-29-12-11-20(21)13-19/h4-10,13-14,18,29H,11-12,15-16H2,1-3H3,(H2,30,31,32)/t18-/m0/s1
InChIKeyHGTHBHHSZMKDTL-SFHVURJKSA-N
MW528.07 g/mol
LogP5.16
Rot. Bonds7

About 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea

1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (PubChem CID 130467001) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
PubChem CID130467001
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)N[C@@H](C)c1cccc(C)c1Cl
InChIInChI=1S/C27H30ClN3O4S/c1-17-5-4-6-23(26(17)28)18(2)30-27(32)31-24-10-9-22(14-25(24)35-3)36(33,34)16-19-7-8-21-15-29-12-11-20(21)13-19/h4-10,13-14,18,29H,11-12,15-16H2,1-3H3,(H2,30,31,32)/t18-/m0/s1
InChIKeyHGTHBHHSZMKDTL-SFHVURJKSA-N
XLogP5.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447303
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylsulfamoyl)phenyl]urea
CID 130447604
1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
CID 167263723
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447276
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea (CID 130467001) is 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCNC3)ccc1NC(=O)N[C@@H](C)c1cccc(C)c1Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
The InChIKey is HGTHBHHSZMKDTL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-17-5-4-6-23(26(17)28)18(2)30-27(32)31-24-10-9-22(14-25(24)35-3)36(33,34)16-19-7-8-21-15-29-12-11-20(21)13-19/h4-10,13-14,18,29H,11-12,15-16H2,1-3H3,(H2,30,31,32)/t18-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea?
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea has a molecular weight of 528.07 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea is sourced from PubChem (CID 130467001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).