(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid

C15H18ClN5O4S — CID 16657879

IUPAC(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIInChI=1S/C15H18ClN5O4S/c1-7(2)12(14(22)23)21-26(24,25)8-3-4-9-10(5-8)13(20-15(17)18)19-6-11(9)16/h3-7,12,21H,1-2H3,(H,22,23)(H4,17,18,19,20)/t12-/m0/s1
InChIKeySGNWRRWWDNCCEY-LBPRGKRZSA-N
MW399.86 g/mol
LogP1.18
Rot. Bonds6

About (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 16657879) has the molecular formula C15H18ClN5O4S and a molecular weight of 399.86 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID16657879
Molecular FormulaC15H18ClN5O4S
Molecular Weight399.86 g/mol
Exact Mass399.08
IUPAC Name(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIInChI=1S/C15H18ClN5O4S/c1-7(2)12(14(22)23)21-26(24,25)8-3-4-9-10(5-8)13(20-15(17)18)19-6-11(9)16/h3-7,12,21H,1-2H3,(H,22,23)(H4,17,18,19,20)/t12-/m0/s1
InChIKeySGNWRRWWDNCCEY-LBPRGKRZSA-N
XLogP1.18
TPSA160.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 51.18
H-Bond Donors ≤ 54
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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Related Compounds

Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-[4-Chloro-7-({1-[(4-methylpiperazin-1-yl)carbonyl]cyclopentyl}sulfamoyl)isoquinolin-1-yl]guanidine
CID 9935474
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 24
CID 16657882
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Substituted glycine deriv. 31
CID 16658108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid (CID 16657879) is (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is SGNWRRWWDNCCEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClN5O4S/c1-7(2)12(14(22)23)21-26(24,25)8-3-4-9-10(5-8)13(20-15(17)18)19-6-11(9)16/h3-7,12,21H,1-2H3,(H,22,23)(H4,17,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 399.86 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 16657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).