4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C18H23N3O3S — CID 55957916

IUPAC4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-9-19-25(23,24)17-7-5-16(6-8-17)18(22)21-12-10-20(11-13-21)14-15-3-4-15/h1,5-8,15,19H,3-4,9-14H2
InChIKeyGMLPRJLCVKBUMV-UHFFFAOYSA-N
MW361.47 g/mol
LogP0.77
Rot. Bonds6

About 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55957916) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID55957916
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-9-19-25(23,24)17-7-5-16(6-8-17)18(22)21-12-10-20(11-13-21)14-15-3-4-15/h1,5-8,15,19H,3-4,9-14H2
InChIKeyGMLPRJLCVKBUMV-UHFFFAOYSA-N
XLogP0.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
4-acetyl-N-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 55957914
ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51298052
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55586386
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55491399
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 55957916) is 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is GMLPRJLCVKBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-9-19-25(23,24)17-7-5-16(6-8-17)18(22)21-12-10-20(11-13-21)14-15-3-4-15/h1,5-8,15,19H,3-4,9-14H2.
What are the key properties of 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).