N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride

C24H29Cl2N3O2S — CID 57391623

IUPACN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIInChI=1S/C24H28ClN3O2S.ClH/c25-21-9-6-10-22(19-21)28-17-15-27(16-18-28)14-4-3-13-26-31(29,30)24-12-5-8-20-7-1-2-11-23(20)24;/h1-2,5-12,19,26H,3-4,13-18H2;1H
InChIKeySREBUNVCUQHAKE-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.80
Rot. Bonds8

About N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride (PubChem CID 57391623) has the molecular formula C24H29Cl2N3O2S and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride
PubChem CID57391623
Molecular FormulaC24H29Cl2N3O2S
Molecular Weight494.49 g/mol
Exact Mass493.14
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIInChI=1S/C24H28ClN3O2S.ClH/c25-21-9-6-10-22(19-21)28-17-15-27(16-18-28)14-4-3-13-26-31(29,30)24-12-5-8-20-7-1-2-11-23(20)24;/h1-2,5-12,19,26H,3-4,13-18H2;1H
InChIKeySREBUNVCUQHAKE-UHFFFAOYSA-N
XLogP4.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride (CID 57391623) is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is SREBUNVCUQHAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S.ClH/c25-21-9-6-10-22(19-21)28-17-15-27(16-18-28)14-4-3-13-26-31(29,30)24-12-5-8-20-7-1-2-11-23(20)24;/h1-2,5-12,19,26H,3-4,13-18H2;1H.
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride?
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 494.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 57391623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).