4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide

C16H28ClN3O3S — CID 18009008

IUPAC4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C16H28ClN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-16(19)15(17)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3
InChIKeyNOZZLRBYJUTQFK-UHFFFAOYSA-N
MW377.94 g/mol
LogP2.06
Rot. Bonds10

About 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide

4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 18009008) has the molecular formula C16H28ClN3O3S and a molecular weight of 377.94 g/mol. Its IUPAC name is 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID18009008
Molecular FormulaC16H28ClN3O3S
Molecular Weight377.94 g/mol
Exact Mass377.15
IUPAC Name4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C16H28ClN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-16(19)15(17)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3
InChIKeyNOZZLRBYJUTQFK-UHFFFAOYSA-N
XLogP2.06
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 67531312
N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
CID 18009004
[(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
CID 172822931
4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 115329913
3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490220
[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate
CID 66790845
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
CID 87589796
CID 87589796
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 59412116
N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
CID 59412122
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide (CID 18009008) is 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is NOZZLRBYJUTQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-16(19)15(17)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3.
What are the key properties of 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 377.94 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 18009008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).