N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide

C28H31NO4S — CID 176969992

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C(C)C)ccc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-20(2)22-12-14-27(26(18-22)32-5)34(30,31)29(24-9-7-6-8-10-24)19-21-11-13-25-23(17-21)15-16-28(3,4)33-25/h6-18,20H,19H2,1-5H3
InChIKeyLJJVTHGNUHQHPN-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.40
Rot. Bonds7

About N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide (PubChem CID 176969992) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide
PubChem CID176969992
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C(C)C)ccc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1
InChIInChI=1S/C28H31NO4S/c1-20(2)22-12-14-27(26(18-22)32-5)34(30,31)29(24-9-7-6-8-10-24)19-21-11-13-25-23(17-21)15-16-28(3,4)33-25/h6-18,20H,19H2,1-5H3
InChIKeyLJJVTHGNUHQHPN-UHFFFAOYSA-N
XLogP6.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide
CID 56665512
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46022510
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-4-nitro-N-phenylbenzenesulfonamide
CID 56665651
N-ethyl-2-methoxy-4,5-dimethyl-N-phenylbenzenesulfonamide
CID 66485774
4-(hydroxymethyl)-2-methoxy-N-methyl-N-phenylbenzenesulfonamide
CID 102703920
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
N-(3,4-dimethoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide
CID 24719660
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
2-methoxy-N,4-di(propan-2-yl)benzenesulfonamide
CID 110758402
2-methoxy-4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110758446
methyl 3-[benzyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3460622
N-benzyl-2,4-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 32681303

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide (CID 176969992) is N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide is COc1cc(C(C)C)ccc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LJJVTHGNUHQHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-20(2)22-12-14-27(26(18-22)32-5)34(30,31)29(24-9-7-6-8-10-24)19-21-11-13-25-23(17-21)15-16-28(3,4)33-25/h6-18,20H,19H2,1-5H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 176969992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).