3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide

C30H43N7O3S — CID 11570580

IUPAC3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
InChIKeyJYJDBVCYQJCOFY-MHZLTWQESA-N
MW581.79 g/mol
LogP2.81
Rot. Bonds11

About 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide

3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 11570580) has the molecular formula C30H43N7O3S and a molecular weight of 581.79 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID11570580
Molecular FormulaC30H43N7O3S
Molecular Weight581.79 g/mol
Exact Mass581.31
IUPAC Name3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
InChIKeyJYJDBVCYQJCOFY-MHZLTWQESA-N
XLogP2.81
TPSA180.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.79
LogP ≤ 52.81
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 11570580) is 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is JYJDBVCYQJCOFY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1.
What are the key properties of 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 581.79 g/mol, XLogP of 2.81, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11570580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).