N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide

C26H26ClNO4S — CID 56662201

IUPACN-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C26H26ClNO4S/c1-26(2)14-13-21-15-20(9-11-23(21)32-26)18-28(17-19-7-5-4-6-8-19)33(29,30)25-16-22(27)10-12-24(25)31-3/h4-16H,17-18H2,1-3H3
InChIKeyGKIVMQAYFLQJFJ-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.92
Rot. Bonds7

About N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide

N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 56662201) has the molecular formula C26H26ClNO4S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID56662201
Molecular FormulaC26H26ClNO4S
Molecular Weight484.02 g/mol
Exact Mass483.13
IUPAC NameN-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C26H26ClNO4S/c1-26(2)14-13-21-15-20(9-11-23(21)32-26)18-28(17-19-7-5-4-6-8-19)33(29,30)25-16-22(27)10-12-24(25)31-3/h4-16H,17-18H2,1-3H3
InChIKeyGKIVMQAYFLQJFJ-UHFFFAOYSA-N
XLogP5.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 56679260
2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-phenylbenzenesulfonamide
CID 56662022
N-[(2,2-dimethylchromen-6-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 70688533
8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 53245373
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 46850281
4-(Butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359636
8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 53245375
N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide
CID 56665652
5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 56669106
N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 56672575
5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide
CID 56675940

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide (CID 56662201) is N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccc2c(c1)C=CC(C)(C)O2.
What is the InChIKey of N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is GKIVMQAYFLQJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4S/c1-26(2)14-13-21-15-20(9-11-23(21)32-26)18-28(17-19-7-5-4-6-8-19)33(29,30)25-16-22(27)10-12-24(25)31-3/h4-16H,17-18H2,1-3H3.
What are the key properties of N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide?
N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 56662201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).