4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide

C20H28Cl2N6O3S — CID 15816904

IUPAC4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2N6O3S/c1-13-4-9-28(10-5-13)19(29)17(3-2-6-24-20-25-7-8-26-20)27-32(30,31)14-11-15(21)18(23)16(22)12-14/h7-8,11-13,17,27H,2-6,9-10,23H2,1H3,(H2,24,25,26)/t17-/m0/s1
InChIKeySYTPMRUFTLTRRO-KRWDZBQOSA-N
MW503.46 g/mol
LogP3.10
Rot. Bonds9

About 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide (PubChem CID 15816904) has the molecular formula C20H28Cl2N6O3S and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
PubChem CID15816904
Molecular FormulaC20H28Cl2N6O3S
Molecular Weight503.46 g/mol
Exact Mass502.13
IUPAC Name4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2N6O3S/c1-13-4-9-28(10-5-13)19(29)17(3-2-6-24-20-25-7-8-26-20)27-32(30,31)14-11-15(21)18(23)16(22)12-14/h7-8,11-13,17,27H,2-6,9-10,23H2,1H3,(H2,24,25,26)/t17-/m0/s1
InChIKeySYTPMRUFTLTRRO-KRWDZBQOSA-N
XLogP3.10
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide (CID 15816904) is 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide is CC1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The InChIKey is SYTPMRUFTLTRRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28Cl2N6O3S/c1-13-4-9-28(10-5-13)19(29)17(3-2-6-24-20-25-7-8-26-20)27-32(30,31)14-11-15(21)18(23)16(22)12-14/h7-8,11-13,17,27H,2-6,9-10,23H2,1H3,(H2,24,25,26)/t17-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide has a molecular weight of 503.46 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(2S)-5-(1H-imidazol-2-ylamino)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 15816904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).