N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide

C25H25NO4S — CID 54575619

IUPACN-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-25(2)16-15-20-17-19(9-14-24(20)30-25)18-26(21-7-5-4-6-8-21)31(27,28)23-12-10-22(29-3)11-13-23/h4-17H,18H2,1-3H3
InChIKeySZZWTRXGNSPSOB-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.27
Rot. Bonds6

About N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide

N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide (PubChem CID 54575619) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide
PubChem CID54575619
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC NameN-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-25(2)16-15-20-17-19(9-14-24(20)30-25)18-26(21-7-5-4-6-8-21)31(27,28)23-12-10-22(29-3)11-13-23/h4-17H,18H2,1-3H3
InChIKeySZZWTRXGNSPSOB-UHFFFAOYSA-N
XLogP5.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Kcn-1
CID 16097752
N,2,2-trimethyl-4-(2-oxo-1-pyridinyl)-N-phenylchromene-6-sulfonamide
CID 10025258
N-[(2,2-dimethylchromen-6-yl)methyl]-3,5-dimethyl-N-phenylbenzenesulfonamide
CID 53472867
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 54575620
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121414113
N-(4-ethylphenyl)-4-fluoro-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 149002538
N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3617270
methyl 4-[(3-phenyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)sulfonyl]phenyl ether
CID 3815368
N,4-dimethyl-N-[4-[(3-methylphenyl)methoxy]phenyl]benzenesulfonamide
CID 24819423
N-phenyl-N-(1-(2-(3-(pyrrolidin-1-yl)propoxy)phenyl)ethyl)benzenesulfonamide
CID 44414839
4-[(4-Phenylmethoxyphenyl)methylamino]benzenesulfonamide
CID 49929067

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide (CID 54575619) is N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1.
What is the InChIKey of N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide?
The InChIKey is SZZWTRXGNSPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-25(2)16-15-20-17-19(9-14-24(20)30-25)18-26(21-7-5-4-6-8-21)31(27,28)23-12-10-22(29-3)11-13-23/h4-17H,18H2,1-3H3.
What are the key properties of N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide?
N-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-N-phenylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 5.27, 6 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]-4-methoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 54575619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).