1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine

C16H27N7O2S — CID 168603786

IUPAC1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C16H27N7O2S/c1-11(2)26(24,25)14-5-4-12(23-8-6-22(3)7-9-23)10-13(14)20-16(19)21-15(17)18/h4-5,10-11H,6-9H2,1-3H3,(H6,17,18,19,20,21)
InChIKeyFTSLNJKAANOPSV-UHFFFAOYSA-N
MW381.51 g/mol
LogP-0.16
Rot. Bonds4

About 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine

1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine (PubChem CID 168603786) has the molecular formula C16H27N7O2S and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine
PubChem CID168603786
Molecular FormulaC16H27N7O2S
Molecular Weight381.51 g/mol
Exact Mass381.19
IUPAC Name1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C16H27N7O2S/c1-11(2)26(24,25)14-5-4-12(23-8-6-22(3)7-9-23)10-13(14)20-16(19)21-15(17)18/h4-5,10-11H,6-9H2,1-3H3,(H6,17,18,19,20,21)
InChIKeyFTSLNJKAANOPSV-UHFFFAOYSA-N
XLogP-0.16
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine
CID 169325580
1-(diaminomethylidene)-2-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]guanidine
CID 168603102
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
CID 169368298
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
1-(diaminomethylidene)-2-[2-methoxy-4-(4-methylpiperidin-1-yl)phenyl]guanidine
CID 168604836
1-(diaminomethylidene)-2-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]guanidine
CID 168603179
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
CID 10269278

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine (CID 168603786) is 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine is CC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine?
The InChIKey is FTSLNJKAANOPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2S/c1-11(2)26(24,25)14-5-4-12(23-8-6-22(3)7-9-23)10-13(14)20-16(19)21-15(17)18/h4-5,10-11H,6-9H2,1-3H3,(H6,17,18,19,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine?
1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine has a molecular weight of 381.51 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine is sourced from PubChem (CID 168603786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).