4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C18H28N4O4S — CID 30790767

IUPAC4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESC=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H28N4O4S/c1-6-10-21(11-7-2)18(14(3)4)13-20-16-9-8-15(27(25,26)19-5)12-17(16)22(23)24/h6-9,12,14,18-20H,1-2,10-11,13H2,3-5H3/t18-/m0/s1
InChIKeyLIAZHSORYPNPTC-SFHVURJKSA-N
MW396.51 g/mol
LogP2.61
Rot. Bonds12

About 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 30790767) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID30790767
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESC=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H28N4O4S/c1-6-10-21(11-7-2)18(14(3)4)13-20-16-9-8-15(27(25,26)19-5)12-17(16)22(23)24/h6-9,12,14,18-20H,1-2,10-11,13H2,3-5H3/t18-/m0/s1
InChIKeyLIAZHSORYPNPTC-SFHVURJKSA-N
XLogP2.61
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 30790767) is 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide is C=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LIAZHSORYPNPTC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-6-10-21(11-7-2)18(14(3)4)13-20-16-9-8-15(27(25,26)19-5)12-17(16)22(23)24/h6-9,12,14,18-20H,1-2,10-11,13H2,3-5H3/t18-/m0/s1.
What are the key properties of 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 30790767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).