3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide

C20H42N4O4S2 — CID 57221543

IUPAC3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
SMILESCS(=O)(=O)NC(CCC1(CN)CCCCC1)S(=O)(=O)NCCC1(CN)CCCCC1
InChIInChI=1S/C20H42N4O4S2/c1-29(25,26)24-18(8-13-19(16-21)9-4-2-5-10-19)30(27,28)23-15-14-20(17-22)11-6-3-7-12-20/h18,23-24H,2-17,21-22H2,1H3
InChIKeyOYCIQEGUXNPLQV-UHFFFAOYSA-N
MW466.71 g/mol
LogP1.77
Rot. Bonds12

About 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide

3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide (PubChem CID 57221543) has the molecular formula C20H42N4O4S2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
PubChem CID57221543
Molecular FormulaC20H42N4O4S2
Molecular Weight466.71 g/mol
Exact Mass466.26
IUPAC Name3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
SMILESCS(=O)(=O)NC(CCC1(CN)CCCCC1)S(=O)(=O)NCCC1(CN)CCCCC1
InChIInChI=1S/C20H42N4O4S2/c1-29(25,26)24-18(8-13-19(16-21)9-4-2-5-10-19)30(27,28)23-15-14-20(17-22)11-6-3-7-12-20/h18,23-24H,2-17,21-22H2,1H3
InChIKeyOYCIQEGUXNPLQV-UHFFFAOYSA-N
XLogP1.77
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[2-(propan-2-ylsulfonylamino)ethyl]cyclohexyl]ethyl]propane-2-sulfonamide
CID 12991224
N-[[1,3,3-trimethyl-5-(octylsulfonylamino)cyclohexyl]methyl]octane-1-sulfonamide
CID 20789883
N-[4-ethyl-4-[(octylsulfonylamino)methyl]octyl]octane-1-sulfonamide
CID 20789894
N-[[5-(butylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]butane-1-sulfonamide
CID 20789909
N-[[5-(hexylsulfonylamino)-1,3,3-trimethylcyclohexyl]methyl]hexane-1-sulfonamide
CID 20789910
N-[3-[4-[3-(propan-2-ylsulfonylamino)propyl]cyclohexyl]propyl]propane-2-sulfonamide
CID 22743256
3-[1-(aminomethyl)cyclopentyl]-N-[2-[1-(aminomethyl)cyclopentyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide
CID 57066966
N-[3-[4-[3-(propylsulfonylamino)propyl]cyclohexyl]propyl]propane-1-sulfonamide
CID 69825114
N-[2-[4-[2-(propylsulfonylamino)ethyl]cyclohexyl]ethyl]propane-1-sulfonamide
CID 69825273
1-[2-[1-(aminomethyl)cyclohexyl]ethyl-methylsulfonylamino]-N-[2-[(1S,3S)-1-(aminomethyl)-3-methylcyclohexyl]ethyl]methanesulfonamide
CID 69931248
N-[2-[1-(aminomethyl)cyclohexyl]ethyl]methanesulfonamide;N-[2-[1-(aminomethyl)-3-methylcyclohexyl]ethyl]methanesulfonamide
CID 69931249
[1-(aminomethyl)cyclohexyl]methanesulfonic acid;[(1R,3R)-1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
CID 88140823

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide?
The IUPAC name of 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide (CID 57221543) is 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide.
What is the SMILES notation for 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide?
The canonical SMILES for 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide is CS(=O)(=O)NC(CCC1(CN)CCCCC1)S(=O)(=O)NCCC1(CN)CCCCC1.
What is the InChIKey of 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide?
The InChIKey is OYCIQEGUXNPLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O4S2/c1-29(25,26)24-18(8-13-19(16-21)9-4-2-5-10-19)30(27,28)23-15-14-20(17-22)11-6-3-7-12-20/h18,23-24H,2-17,21-22H2,1H3.
What are the key properties of 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide?
3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide has a molecular weight of 466.71 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)cyclohexyl]-N-[2-[1-(aminomethyl)cyclohexyl]ethyl]-1-(methanesulfonamido)propane-1-sulfonamide is sourced from PubChem (CID 57221543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).