4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide

C12H18N4O7S — CID 21320411

IUPAC4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCC(CC(C)O)Nc1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O7S/c1-3-8(4-7(2)17)14-12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-8,14,17H,3-4H2,1-2H3,(H2,13,22,23)
InChIKeyFXDOWUYTXRRYDU-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.11
Rot. Bonds8

About 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide

4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide (PubChem CID 21320411) has the molecular formula C12H18N4O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
PubChem CID21320411
Molecular FormulaC12H18N4O7S
Molecular Weight362.36 g/mol
Exact Mass362.09
IUPAC Name4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCC(CC(C)O)Nc1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O7S/c1-3-8(4-7(2)17)14-12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-8,14,17H,3-4H2,1-2H3,(H2,13,22,23)
InChIKeyFXDOWUYTXRRYDU-UHFFFAOYSA-N
XLogP1.11
TPSA178.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide (CID 21320411) is 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide is CCC(CC(C)O)Nc1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide?
The InChIKey is FXDOWUYTXRRYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7S/c1-3-8(4-7(2)17)14-12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-8,14,17H,3-4H2,1-2H3,(H2,13,22,23).
What are the key properties of 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide?
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide has a molecular weight of 362.36 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 21320411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).