N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide

C16H23N5O4S — CID 4788357

IUPACN,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N5O4S/c1-3-20(4-2)26(24,25)14-6-7-15(16(12-14)21(22)23)18-8-5-10-19-11-9-17-13-19/h6-7,9,11-13,18H,3-5,8,10H2,1-2H3
InChIKeyBLEDHDYSWIESCI-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.32
Rot. Bonds10

About N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide

N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide (PubChem CID 4788357) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
PubChem CID4788357
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC NameN,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N5O4S/c1-3-20(4-2)26(24,25)14-6-7-15(16(12-14)21(22)23)18-8-5-10-19-11-9-17-13-19/h6-7,9,11-13,18H,3-5,8,10H2,1-2H3
InChIKeyBLEDHDYSWIESCI-UHFFFAOYSA-N
XLogP2.32
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 2952423
N-[6-(Imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)-hexyl]-4-nitro-benzenesulfonamide
CID 10151123
US8980932, 4a (DH296)
CID 57413825
US8980932, 4d (DH302)
CID 57413826
US8980932, 6a (DH307)
CID 72713106
US8980932, 6d (DH308)
CID 72713108
2-Ethyl-1-(3-nitro-benzenesulfonyl)-1H-imidazole
CID 839472
1-[3-(Dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
CID 3968679
(2-Imidazol-4-ylethyl)[(4-nitrophenyl)sulfonyl]amine
CID 4130488
4-(3-Imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
CID 4845779
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 44304551
N-[5-(1H-Imidazol-4-yl)-pentyl]-4-nitro-benzenesulfonamide
CID 44308661

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide (CID 4788357) is N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The InChIKey is BLEDHDYSWIESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-3-20(4-2)26(24,25)14-6-7-15(16(12-14)21(22)23)18-8-5-10-19-11-9-17-13-19/h6-7,9,11-13,18H,3-5,8,10H2,1-2H3.
What are the key properties of N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide has a molecular weight of 381.46 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4788357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).