1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

C20H23ClFN3O4S — CID 72709178

IUPAC1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(Cl)cc2O1
InChIInChI=1S/C20H23ClFN3O4S/c1-20(2)10-17(14-6-5-13(21)9-18(14)29-20)24-19(26)23-11-12-4-7-16(15(22)8-12)25-30(3,27)28/h4-9,17,25H,10-11H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyYSYJMASZTZLGMK-QGZVFWFLSA-N
MW455.94 g/mol
LogP3.95
Rot. Bonds5

About 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 72709178) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID72709178
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC Name1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(Cl)cc2O1
InChIInChI=1S/C20H23ClFN3O4S/c1-20(2)10-17(14-6-5-13(21)9-18(14)29-20)24-19(26)23-11-12-4-7-16(15(22)8-12)25-30(3,27)28/h4-9,17,25H,10-11H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyYSYJMASZTZLGMK-QGZVFWFLSA-N
XLogP3.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 72709095
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-ethylurea
CID 11208334
2-(4-chloro-2-fluorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158321
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
2-(4-chlorophenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652521
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
1-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 75383116
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30245869
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 124882658
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-propan-2-ylurea
CID 11403735

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (CID 72709178) is 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is CC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(Cl)cc2O1.
What is the InChIKey of 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is YSYJMASZTZLGMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-20(2)10-17(14-6-5-13(21)9-18(14)29-20)24-19(26)23-11-12-4-7-16(15(22)8-12)25-30(3,27)28/h4-9,17,25H,10-11H2,1-3H3,(H2,23,24,26)/t17-/m1/s1.
What are the key properties of 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 455.94 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 72709178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).