[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite

C21H22ClN4O5S- — CID 174803670

IUPAC[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite
SMILESCCC(C(=O)NC(C)=NO)(c1ccc(Cl)cc1)n1ccc2c(N(C)OS(=O)[O-])cccc21
InChIInChI=1S/C21H23ClN4O5S/c1-4-21(20(27)23-14(2)24-28,15-8-10-16(22)11-9-15)26-13-12-17-18(6-5-7-19(17)26)25(3)31-32(29)30/h5-13,28H,4H2,1-3H3,(H,29,30)(H,23,24,27)/p-1
InChIKeyHDZUHWRQTWWQAM-UHFFFAOYSA-M
MW477.95 g/mol
LogP3.53
Rot. Bonds7

About [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite

[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite (PubChem CID 174803670) has the molecular formula C21H22ClN4O5S- and a molecular weight of 477.95 g/mol. Its IUPAC name is [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite
PubChem CID174803670
Molecular FormulaC21H22ClN4O5S-
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC Name[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite
SMILESCCC(C(=O)NC(C)=NO)(c1ccc(Cl)cc1)n1ccc2c(N(C)OS(=O)[O-])cccc21
InChIInChI=1S/C21H23ClN4O5S/c1-4-21(20(27)23-14(2)24-28,15-8-10-16(22)11-9-15)26-13-12-17-18(6-5-7-19(17)26)25(3)31-32(29)30/h5-13,28H,4H2,1-3H3,(H,29,30)(H,23,24,27)/p-1
InChIKeyHDZUHWRQTWWQAM-UHFFFAOYSA-M
XLogP3.53
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
CID 76555707
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
CID 70560860
methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
CID 70562147
[[1-(1-carboxybutyl)-2-(4-chlorophenyl)-3H-indazol-4-yl]-methylamino] sulfite
CID 174706707
4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
CID 86705051
methyl 4-(4-chlorophenyl)-4-[4-(methanesulfonamido)indol-1-yl]hexanoate
CID 70562931
methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate
CID 70565947
N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide
CID 70564130
N-[1-[1-(4-chlorophenyl)-1-cyanopropyl]indol-4-yl]ethanesulfonamide
CID 70563661
N-[1-[3-(4-chlorophenyl)-6-fluorohexan-3-yl]indol-4-yl]methanesulfonamide
CID 70564766
N-[1-[3-(4-chlorophenyl)-1-cyanopentan-3-yl]indol-4-yl]methanesulfonamide
CID 70565041
N-[1-[1-(4-chlorophenyl)-1-(2-ethyltriazol-4-yl)propyl]indol-4-yl]methanesulfonamide
CID 70564342

Frequently Asked Questions

What is the IUPAC name of [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite?
The IUPAC name of [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite (CID 174803670) is [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite?
The canonical SMILES for [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite is CCC(C(=O)NC(C)=NO)(c1ccc(Cl)cc1)n1ccc2c(N(C)OS(=O)[O-])cccc21.
What is the InChIKey of [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite?
The InChIKey is HDZUHWRQTWWQAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClN4O5S/c1-4-21(20(27)23-14(2)24-28,15-8-10-16(22)11-9-15)26-13-12-17-18(6-5-7-19(17)26)25(3)31-32(29)30/h5-13,28H,4H2,1-3H3,(H,29,30)(H,23,24,27)/p-1.
What are the key properties of [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite?
[[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite has a molecular weight of 477.95 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(4-chlorophenyl)-1-[(N-hydroxy-C-methylcarbonimidoyl)amino]-1-oxobutan-2-yl]indol-4-yl]-methylamino] sulfite is sourced from PubChem (CID 174803670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).