N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide

C30H34N4O4S2 — CID 98422925

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O4S2/c1-3-33-17-19-34(20-18-33)29-16-14-27(22-30(29)40(37,38)31-23(2)24-9-5-4-6-10-24)32-39(35,36)28-15-13-25-11-7-8-12-26(25)21-28/h4-16,21-23,31-32H,3,17-20H2,1-2H3/t23-/m1/s1
InChIKeyOLBFWVBETNUSOK-HSZRJFAPSA-N
MW578.76 g/mol
LogP4.82
Rot. Bonds9

About N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide

N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide (PubChem CID 98422925) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide
PubChem CID98422925
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O4S2/c1-3-33-17-19-34(20-18-33)29-16-14-27(22-30(29)40(37,38)31-23(2)24-9-5-4-6-10-24)32-39(35,36)28-15-13-25-11-7-8-12-26(25)21-28/h4-16,21-23,31-32H,3,17-20H2,1-2H3/t23-/m1/s1
InChIKeyOLBFWVBETNUSOK-HSZRJFAPSA-N
XLogP4.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
CID 93018912
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 93018756
N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
CID 46110604
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394959
N-(4-propan-2-ylphenyl)naphthalene-2-sulfonamide
CID 3997695
N-[1-(4-ethylphenyl)ethyl]naphthalene-2-sulfonamide
CID 22200980
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide (CID 98422925) is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide is CCN1CCN(c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide?
The InChIKey is OLBFWVBETNUSOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-3-33-17-19-34(20-18-33)29-16-14-27(22-30(29)40(37,38)31-23(2)24-9-5-4-6-10-24)32-39(35,36)28-15-13-25-11-7-8-12-26(25)21-28/h4-16,21-23,31-32H,3,17-20H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide?
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide has a molecular weight of 578.76 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 98422925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).