3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide

C26H32F3N7O4S2 — CID 162588646

IUPAC3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCNC3)cc1N(O)O
InChIInChI=1S/C26H32F3N7O4S2/c1-35(2)13-11-17(16-41-18-6-4-3-5-7-18)31-21-9-8-19(14-23(21)36(37)38)42(39,40)34-24-20-10-12-30-15-22(20)32-25(33-24)26(27,28)29/h3-9,14,17,30-31,37-38H,10-13,15-16H2,1-2H3,(H,32,33,34)/t17-/m1/s1
InChIKeySSVYPLCJHRIULP-QGZVFWFLSA-N
MW627.72 g/mol
LogP4.05
Rot. Bonds12

About 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide

3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 162588646) has the molecular formula C26H32F3N7O4S2 and a molecular weight of 627.72 g/mol. Its IUPAC name is 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID162588646
Molecular FormulaC26H32F3N7O4S2
Molecular Weight627.72 g/mol
Exact Mass627.19
IUPAC Name3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCNC3)cc1N(O)O
InChIInChI=1S/C26H32F3N7O4S2/c1-35(2)13-11-17(16-41-18-6-4-3-5-7-18)31-21-9-8-19(14-23(21)36(37)38)42(39,40)34-24-20-10-12-30-15-22(20)32-25(33-24)26(27,28)29/h3-9,14,17,30-31,37-38H,10-13,15-16H2,1-2H3,(H,32,33,34)/t17-/m1/s1
InChIKeySSVYPLCJHRIULP-QGZVFWFLSA-N
XLogP4.05
TPSA142.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide (CID 162588646) is 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCNC3)cc1N(O)O.
What is the InChIKey of 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is SSVYPLCJHRIULP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32F3N7O4S2/c1-35(2)13-11-17(16-41-18-6-4-3-5-7-18)31-21-9-8-19(14-23(21)36(37)38)42(39,40)34-24-20-10-12-30-15-22(20)32-25(33-24)26(27,28)29/h3-9,14,17,30-31,37-38H,10-13,15-16H2,1-2H3,(H,32,33,34)/t17-/m1/s1.
What are the key properties of 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide?
3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 162588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).