5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide

C19H26ClN3O2S3 — CID 163241551

IUPAC5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
SMILESCN(c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1)C1CCCCC1
InChIInChI=1S/C19H26ClN3O2S3/c1-22(2)28(24,25)18-13-12-17(26-18)27-21-16-11-7-10-15(20)19(16)23(3)14-8-5-4-6-9-14/h7,10-14,21H,4-6,8-9H2,1-3H3
InChIKeyFRKHUCUVVORCQN-UHFFFAOYSA-N
MW460.09 g/mol
LogP5.54
Rot. Bonds7

About 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide

5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 163241551) has the molecular formula C19H26ClN3O2S3 and a molecular weight of 460.09 g/mol. Its IUPAC name is 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
PubChem CID163241551
Molecular FormulaC19H26ClN3O2S3
Molecular Weight460.09 g/mol
Exact Mass459.09
IUPAC Name5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
SMILESCN(c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1)C1CCCCC1
InChIInChI=1S/C19H26ClN3O2S3/c1-22(2)28(24,25)18-13-12-17(26-18)27-21-16-11-7-10-15(20)19(16)23(3)14-8-5-4-6-9-14/h7,10-14,21H,4-6,8-9H2,1-3H3
InChIKeyFRKHUCUVVORCQN-UHFFFAOYSA-N
XLogP5.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.09
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide
CID 163241487
5-N-[2-(9-azabicyclo[3.3.1]nonan-9-yl)-3-chlorophenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 175714150
2,6-dichloro-N-cyclopropyl-N-methylaniline
CID 54252168
N-[5-(dimethylaminosulfanyl)thiophen-2-yl]sulfanyl-2-piperidin-1-ylaniline
CID 163241638
2-chloro-6-[cycloheptyl(methyl)amino]benzoic acid
CID 43614200
3-chloro-N-cyclopentyl-N,2-dimethylbenzenesulfonamide
CID 112823940
5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 163241417
4-chloro-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 46448626
2,3-dichloro-N-cyclopentyl-N-methylaniline
CID 66960790
3-chloro-1-N-cyclohexyl-1-N-methylbenzene-1,2-diamine
CID 104833893
2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
CID 43267297
3-chloro-1-N-(cyclohexylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739757

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The IUPAC name of 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide (CID 163241551) is 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The canonical SMILES for 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide is CN(c1c(Cl)cccc1NSc1ccc(S(=O)(=O)N(C)C)s1)C1CCCCC1.
What is the InChIKey of 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
The InChIKey is FRKHUCUVVORCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2S3/c1-22(2)28(24,25)18-13-12-17(26-18)27-21-16-11-7-10-15(20)19(16)23(3)14-8-5-4-6-9-14/h7,10-14,21H,4-6,8-9H2,1-3H3.
What are the key properties of 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide?
5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 460.09 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-[cyclohexyl(methyl)amino]anilino]sulfanyl-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 163241551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).