1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide

C21H25ClN4O4S2 — CID 24541093

IUPAC1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)c2nccn2C)cc1
InChIInChI=1S/C21H25ClN4O4S2/c1-4-26(5-2)32(29,30)19-12-10-18(11-13-19)31(27,28)24-20(21-23-14-15-25(21)3)16-6-8-17(22)9-7-16/h6-15,20,24H,4-5H2,1-3H3
InChIKeyBLECBKFHSPQOOA-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.17
Rot. Bonds9

About 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide

1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide (PubChem CID 24541093) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide
PubChem CID24541093
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)c2nccn2C)cc1
InChIInChI=1S/C21H25ClN4O4S2/c1-4-26(5-2)32(29,30)19-12-10-18(11-13-19)31(27,28)24-20(21-23-14-15-25(21)3)16-6-8-17(22)9-7-16/h6-15,20,24H,4-5H2,1-3H3
InChIKeyBLECBKFHSPQOOA-UHFFFAOYSA-N
XLogP3.17
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)-(diethylsulfamoylamino)methyl]-1-methylimidazole
CID 46511184
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
2-[(S)-(diethylsulfamoylamino)-(4-fluorophenyl)methyl]-1-methylimidazole
CID 31080259
2-[(R)-(diethylsulfamoylamino)-phenylmethyl]-1-methylimidazole
CID 31080245
4-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 18109066
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-sulfonamide
CID 17416898
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 40939712
2-bromo-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25345807
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 46653959
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-chloro-4-fluoro-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 93233572
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 40939702

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide (CID 24541093) is 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)c2nccn2C)cc1.
What is the InChIKey of 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The InChIKey is BLECBKFHSPQOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-4-26(5-2)32(29,30)19-12-10-18(11-13-19)31(27,28)24-20(21-23-14-15-25(21)3)16-6-8-17(22)9-7-16/h6-15,20,24H,4-5H2,1-3H3.
What are the key properties of 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide?
1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide has a molecular weight of 497.04 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-N,4-N-diethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 24541093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).