N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide

C21H21N5O3S — CID 151639378

IUPACN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C21H21N5O3S/c1-2-30(28,29)25-17-9-7-15(8-10-17)20(27)26-12-11-18(14-26)23-21-22-13-16-5-3-4-6-19(16)24-21/h2-10,13,18,25H,1,11-12,14H2,(H,22,23,24)/t18-/m1/s1
InChIKeyQSERWBXLEKAYCJ-GOSISDBHSA-N
MW423.50 g/mol
LogP2.84
Rot. Bonds6

About N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide

N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide (PubChem CID 151639378) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
PubChem CID151639378
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C21H21N5O3S/c1-2-30(28,29)25-17-9-7-15(8-10-17)20(27)26-12-11-18(14-26)23-21-22-13-16-5-3-4-6-19(16)24-21/h2-10,13,18,25H,1,11-12,14H2,(H,22,23,24)/t18-/m1/s1
InChIKeyQSERWBXLEKAYCJ-GOSISDBHSA-N
XLogP2.84
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide (CID 151639378) is N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
The InChIKey is QSERWBXLEKAYCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-2-30(28,29)25-17-9-7-15(8-10-17)20(27)26-12-11-18(14-26)23-21-22-13-16-5-3-4-6-19(16)24-21/h2-10,13,18,25H,1,11-12,14H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide?
N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 151639378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).