(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C22H28N6O2S — CID 143419830

IUPAC(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCNN(NC)S(=O)(=O)N[C@@H]1CCN2c3ccc(C#N)cc3[C@H](C)c3ccccc3[C@H]2C1
InChIInChI=1S/C22H28N6O2S/c1-15-18-6-4-5-7-19(18)22-13-17(26-31(29,30)28(24-2)25-3)10-11-27(22)21-9-8-16(14-23)12-20(15)21/h4-9,12,15,17,22,24-26H,10-11,13H2,1-3H3/t15-,17-,22-/m1/s1
InChIKeyHXRUJGTXOJWLRB-ZDPZECHZSA-N
MW440.57 g/mol
LogP2.14
Rot. Bonds5

About (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 143419830) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Name(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID143419830
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCNN(NC)S(=O)(=O)N[C@@H]1CCN2c3ccc(C#N)cc3[C@H](C)c3ccccc3[C@H]2C1
InChIInChI=1S/C22H28N6O2S/c1-15-18-6-4-5-7-19(18)22-13-17(26-31(29,30)28(24-2)25-3)10-11-27(22)21-9-8-16(14-23)12-20(15)21/h4-9,12,15,17,22,24-26H,10-11,13H2,1-3H3/t15-,17-,22-/m1/s1
InChIKeyHXRUJGTXOJWLRB-ZDPZECHZSA-N
XLogP2.14
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene with MolForge

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Related Compounds

(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile
CID 178045270
3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
CID 87086500
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
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Frequently Asked Questions

What is the IUPAC name of (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 143419830) is (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is CNN(NC)S(=O)(=O)N[C@@H]1CCN2c3ccc(C#N)cc3[C@H](C)c3ccccc3[C@H]2C1.
What is the InChIKey of (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is HXRUJGTXOJWLRB-ZDPZECHZSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-18-6-4-5-7-19(18)22-13-17(26-31(29,30)28(24-2)25-3)10-11-27(22)21-9-8-16(14-23)12-20(15)21/h4-9,12,15,17,22,24-26H,10-11,13H2,1-3H3/t15-,17-,22-/m1/s1.
What are the key properties of (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 440.57 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 143419830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).