2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C32H39N5O3S — CID 129042735

IUPAC2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1NS(=O)(=O)c1cccc(C)c1/N=C/C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-24-8-6-12-30(31(24)34-22-26-9-4-3-5-10-26)41(39,40)35-29-14-13-28(20-25(29)2)32(38)37-18-16-36(17-19-37)23-27-11-7-15-33-21-27/h6-8,11-15,20-22,26,35H,3-5,9-10,16-19,23H2,1-2H3/b34-22+
InChIKeyIVGUHSBTAMUYFP-PPOKSSTKSA-N
MW573.76 g/mol
LogP5.74
Rot. Bonds8

About 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 129042735) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID129042735
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC Name2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1NS(=O)(=O)c1cccc(C)c1/N=C/C1CCCCC1
InChIInChI=1S/C32H39N5O3S/c1-24-8-6-12-30(31(24)34-22-26-9-4-3-5-10-26)41(39,40)35-29-14-13-28(20-25(29)2)32(38)37-18-16-36(17-19-37)23-27-11-7-15-33-21-27/h6-8,11-15,20-22,26,35H,3-5,9-10,16-19,23H2,1-2H3/b34-22+
InChIKeyIVGUHSBTAMUYFP-PPOKSSTKSA-N
XLogP5.74
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 146321437
N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505222
N-[2-methyl-4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634797
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065
2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55513446
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 129042735) is 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1NS(=O)(=O)c1cccc(C)c1/N=C/C1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is IVGUHSBTAMUYFP-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-24-8-6-12-30(31(24)34-22-26-9-4-3-5-10-26)41(39,40)35-29-14-13-28(20-25(29)2)32(38)37-18-16-36(17-19-37)23-27-11-7-15-33-21-27/h6-8,11-15,20-22,26,35H,3-5,9-10,16-19,23H2,1-2H3/b34-22+.
What are the key properties of 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 573.76 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 129042735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).