N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide

C25H29N5O3S — CID 66801231

IUPACN-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
SMILESO=c1[nH]c2cccc(N3CCN(CCCCNS(=O)(=O)c4cccc5ccccc45)CC3)c2[nH]1
InChIInChI=1S/C25H29N5O3S/c31-25-27-21-10-6-11-22(24(21)28-25)30-17-15-29(16-18-30)14-4-3-13-26-34(32,33)23-12-5-8-19-7-1-2-9-20(19)23/h1-2,5-12,26H,3-4,13-18H2,(H2,27,28,31)
InChIKeyIDMQDBAKDZXGTC-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.89
Rot. Bonds8

About N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide

N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide (PubChem CID 66801231) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
PubChem CID66801231
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
SMILESO=c1[nH]c2cccc(N3CCN(CCCCNS(=O)(=O)c4cccc5ccccc45)CC3)c2[nH]1
InChIInChI=1S/C25H29N5O3S/c31-25-27-21-10-6-11-22(24(21)28-25)30-17-15-29(16-18-30)14-4-3-13-26-34(32,33)23-12-5-8-19-7-1-2-9-20(19)23/h1-2,5-12,26H,3-4,13-18H2,(H2,27,28,31)
InChIKeyIDMQDBAKDZXGTC-UHFFFAOYSA-N
XLogP2.89
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66803561
5-chloro-N-(6-pyrrolidin-1-ylhexyl)naphthalene-1-sulfonamide
CID 56955991
N-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
CID 172869473
5-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]naphthalene-1-sulfonamide
CID 44598727
N-(5-chloropentyl)naphthalene-1-sulfonamide
CID 107322709
N-[3-(3-methylpyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide;hydrate
CID 142259991
N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66801077
6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 68906098
N-(6-aminohexyl)naphthalene-1-sulfonamide;hydron;chloride
CID 50987005
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
CID 130182218
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
CID 57398618
4-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 136563742

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide (CID 66801231) is N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide is O=c1[nH]c2cccc(N3CCN(CCCCNS(=O)(=O)c4cccc5ccccc45)CC3)c2[nH]1.
What is the InChIKey of N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The InChIKey is IDMQDBAKDZXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-25-27-21-10-6-11-22(24(21)28-25)30-17-15-29(16-18-30)14-4-3-13-26-34(32,33)23-12-5-8-19-7-1-2-9-20(19)23/h1-2,5-12,26H,3-4,13-18H2,(H2,27,28,31).
What are the key properties of N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide has a molecular weight of 479.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 66801231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).