2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine

C46H61Cl2N13O10S2 — CID 159863102

IUPAC2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCCC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NCc2ccco2)CC1.CN1CCN(CCN)CC1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H27ClN4O4S.C12H11ClN2O5S.C7H6N4O.C7H17N3/c1-24-7-9-25(10-8-24)6-2-5-19(26)16-12-20(30(22,27)28)17(21)13-18(16)23-14-15-4-3-11-29-15;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-9-4-6-10(3-2-8)7-5-9/h3-4,11-13,23H,2,5-10,14H2,1H3,(H2,22,27,28);1-5,15H,6H2,(H,16,17)(H2,14,18,19);1-6H;2-8H2,1H3
InChIKeyNRJYLYMBYJKMTR-UHFFFAOYSA-N
MW1091.11 g/mol
LogP4.08
Rot. Bonds16

About 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine

2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 159863102) has the molecular formula C46H61Cl2N13O10S2 and a molecular weight of 1091.11 g/mol. Its IUPAC name is 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID159863102
Molecular FormulaC46H61Cl2N13O10S2
Molecular Weight1091.11 g/mol
Exact Mass1089.35
IUPAC Name2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCCC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NCc2ccco2)CC1.CN1CCN(CCN)CC1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H27ClN4O4S.C12H11ClN2O5S.C7H6N4O.C7H17N3/c1-24-7-9-25(10-8-24)6-2-5-19(26)16-12-20(30(22,27)28)17(21)13-18(16)23-14-15-4-3-11-29-15;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-9-4-6-10(3-2-8)7-5-9/h3-4,11-13,23H,2,5-10,14H2,1H3,(H2,22,27,28);1-5,15H,6H2,(H,16,17)(H2,14,18,19);1-6H;2-8H2,1H3
InChIKeyNRJYLYMBYJKMTR-UHFFFAOYSA-N
XLogP4.08
TPSA316.72 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.11
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine (CID 159863102) is 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCCC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NCc2ccco2)CC1.CN1CCN(CCN)CC1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is NRJYLYMBYJKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S.C12H11ClN2O5S.C7H6N4O.C7H17N3/c1-24-7-9-25(10-8-24)6-2-5-19(26)16-12-20(30(22,27)28)17(21)13-18(16)23-14-15-4-3-11-29-15;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-9-4-6-10(3-2-8)7-5-9/h3-4,11-13,23H,2,5-10,14H2,1H3,(H2,22,27,28);1-5,15H,6H2,(H,16,17)(H2,14,18,19);1-6H;2-8H2,1H3.
What are the key properties of 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine?
2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 1091.11 g/mol, XLogP of 4.08, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 159863102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).