N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate

C40H47N7O7S2 — CID 161475048

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
SMILESCC(C)n1ncc2ccc(N(Cc3ccc(C(=O)CN)cc3)S(C)(=O)=O)cc21.COC(=O)c1ccc(CN(c2ccc3cnn(C(C)C)c3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N4O3S.C20H23N3O4S/c1-14(2)24-19-10-18(9-8-17(19)12-22-24)23(28(3,26)27)13-15-4-6-16(7-5-15)20(25)11-21;1-14(2)23-19-11-18(10-9-17(19)12-21-23)22(28(4,25)26)13-15-5-7-16(8-6-15)20(24)27-3/h4-10,12,14H,11,13,21H2,1-3H3;5-12,14H,13H2,1-4H3
InChIKeyWDPJDBRGHFEMON-UHFFFAOYSA-N
MW801.99 g/mol
LogP6.09
Rot. Bonds13

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate (PubChem CID 161475048) has the molecular formula C40H47N7O7S2 and a molecular weight of 801.99 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
PubChem CID161475048
Molecular FormulaC40H47N7O7S2
Molecular Weight801.99 g/mol
Exact Mass801.30
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
SMILESCC(C)n1ncc2ccc(N(Cc3ccc(C(=O)CN)cc3)S(C)(=O)=O)cc21.COC(=O)c1ccc(CN(c2ccc3cnn(C(C)C)c3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N4O3S.C20H23N3O4S/c1-14(2)24-19-10-18(9-8-17(19)12-22-24)23(28(3,26)27)13-15-4-6-16(7-5-15)20(25)11-21;1-14(2)23-19-11-18(10-9-17(19)12-21-23)22(28(4,25)26)13-15-5-7-16(8-6-15)20(24)27-3/h4-10,12,14H,11,13,21H2,1-3H3;5-12,14H,13H2,1-4H3
InChIKeyWDPJDBRGHFEMON-UHFFFAOYSA-N
XLogP6.09
TPSA179.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate (CID 161475048) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate is CC(C)n1ncc2ccc(N(Cc3ccc(C(=O)CN)cc3)S(C)(=O)=O)cc21.COC(=O)c1ccc(CN(c2ccc3cnn(C(C)C)c3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The InChIKey is WDPJDBRGHFEMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.C20H23N3O4S/c1-14(2)24-19-10-18(9-8-17(19)12-22-24)23(28(3,26)27)13-15-4-6-16(7-5-15)20(25)11-21;1-14(2)23-19-11-18(10-9-17(19)12-21-23)22(28(4,25)26)13-15-5-7-16(8-6-15)20(24)27-3/h4-10,12,14H,11,13,21H2,1-3H3;5-12,14H,13H2,1-4H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate has a molecular weight of 801.99 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 161475048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).