N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide

C25H40N4O3S — CID 11511267

IUPACN-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C25H40N4O3S/c30-25(22-11-12-22)27-23-9-6-10-24(19-23)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)20-21-7-2-1-3-8-21/h6,9-10,19,21-22,26H,1-5,7-8,11-18,20H2,(H,27,30)
InChIKeyAKDDQOOXABRYDQ-UHFFFAOYSA-N
MW476.69 g/mol
LogP3.44
Rot. Bonds11

About N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide

N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide (PubChem CID 11511267) has the molecular formula C25H40N4O3S and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
PubChem CID11511267
Molecular FormulaC25H40N4O3S
Molecular Weight476.69 g/mol
Exact Mass476.28
IUPAC NameN-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C25H40N4O3S/c30-25(22-11-12-22)27-23-9-6-10-24(19-23)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)20-21-7-2-1-3-8-21/h6,9-10,19,21-22,26H,1-5,7-8,11-18,20H2,(H,27,30)
InChIKeyAKDDQOOXABRYDQ-UHFFFAOYSA-N
XLogP3.44
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Naluzotan
CID 11430856
N-(3-{4-[4-(2-methyl-propane-1-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 10047196
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-propionamide
CID 10072874
N-[3-(4-{4-[methyl-(2-methyl-propane-1-sulfonyl)-amino]-butyl}-piperazin-1-yl)-phenyl]-acetamide
CID 10093856
Cyclopropanecarboxylic acid (3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-amide
CID 10254142
N-(3-{4-[4-(propane-2-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 10318597
N-(3-(4-(4-(cyclohexylsulfonylamino)butyl)piperazin-1-yl)-phenyl)acetamide
CID 10343002
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 10343434
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-isobutyramide
CID 10367560
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-butyramide
CID 10412550
N-{3-[4-(1-Cyclohexylmethanesulfonyl-piperidin-4-ylmethyl)-piperizine-1-yl]-phenyl}-acetamide
CID 10457710
N-(3-{4-[4-(cyclohexylmethanesulfonyl-methyl-amino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 11518341

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide (CID 11511267) is N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1.
What is the InChIKey of N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is AKDDQOOXABRYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3S/c30-25(22-11-12-22)27-23-9-6-10-24(19-23)29-17-15-28(16-18-29)14-5-4-13-26-33(31,32)20-21-7-2-1-3-8-21/h6,9-10,19,21-22,26H,1-5,7-8,11-18,20H2,(H,27,30).
What are the key properties of N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide?
N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 476.69 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11511267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).