2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C35H44N4O4S — CID 146321437

IUPAC2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OC(C)C)c4)CC3)cc2)c1/N=C/C1CCCCCC1
InChIInChI=1S/C35H44N4O4S/c1-26(2)43-32-14-9-13-31(24-32)38-20-22-39(23-21-38)35(40)29-16-18-30(19-17-29)37-44(41,42)33-15-8-10-27(3)34(33)36-25-28-11-6-4-5-7-12-28/h8-10,13-19,24-26,28,37H,4-7,11-12,20-23H2,1-3H3/b36-25+
InChIKeyJLVHOKDRFHAKPF-YRRMYEEHSA-N
MW616.83 g/mol
LogP7.22
Rot. Bonds9

About 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 146321437) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID146321437
Molecular FormulaC35H44N4O4S
Molecular Weight616.83 g/mol
Exact Mass616.31
IUPAC Name2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OC(C)C)c4)CC3)cc2)c1/N=C/C1CCCCCC1
InChIInChI=1S/C35H44N4O4S/c1-26(2)43-32-14-9-13-31(24-32)38-20-22-39(23-21-38)35(40)29-16-18-30(19-17-29)37-44(41,42)33-15-8-10-27(3)34(33)36-25-28-11-6-4-5-7-12-28/h8-10,13-19,24-26,28,37H,4-7,11-12,20-23H2,1-3H3/b36-25+
InChIKeyJLVHOKDRFHAKPF-YRRMYEEHSA-N
XLogP7.22
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 57.22
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

3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 129042966
2-(cyclohexylmethylideneamino)-3-methyl-N-[2-methyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 129042735
N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 170073955
[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
CID 163830133
ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
CID 59635188
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
N-[4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
CID 156554031
N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
CID 129293676
[4-(cyclopentylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 90728867
N-[4-(azepane-1-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 984646

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 146321437) is 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OC(C)C)c4)CC3)cc2)c1/N=C/C1CCCCCC1.
What is the InChIKey of 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is JLVHOKDRFHAKPF-YRRMYEEHSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-26(2)43-32-14-9-13-31(24-32)38-20-22-39(23-21-38)35(40)29-16-18-30(19-17-29)37-44(41,42)33-15-8-10-27(3)34(33)36-25-28-11-6-4-5-7-12-28/h8-10,13-19,24-26,28,37H,4-7,11-12,20-23H2,1-3H3/b36-25+.
What are the key properties of 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 616.83 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 146321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).